6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 510477
• Molecular Formular: C33H37N5O3S
• Molecular Mass: 583.74358
• Monoisotopic Mass: 583.26171107
• SMILES: c1(c(C(=O)N(Cc2ncsc2)C)ccc(n1)c1c(ccc(c1)OC)OC)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCN(CC1)C1CCc2c(C1)cccc2)C(=O)N(Cc1ncsc1)C)OC
• InChI: InChI=1S/C33H37N5O3S/c1-36(20-25-21-42-22-34-25)33(39)28-11-12-30(29-19-27(40-2)10-13-31(29)41-3)35-32(28)38-16-14-37(15-17-38)26-9-8-23-6-4-5-7-24(23)18-26/h4-7,10-13,19,21-22,26H,8-9,14-18,20H2,1-3H3
• InChIKey: FDPHPIOEKSUATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• Synonyms: 6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-N-(1,3-thiazol-4-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4748693
• LogD (pH = 7.4): 4.2284856
• Log P: 5.343016
• Molar Refractivity: 167.5029 cm^3
• Polarizability: 64.68088 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.24
• LOG S: -6.25
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6