N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 599610
• Molecular Formular: C21H31N5O2S
• Molecular Mass: 417.56814
• Monoisotopic Mass: 417.21984626
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)nsnc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1nsnc1)CCN(C)C
• InChI: InChI=1S/C21H31N5O2S/c1-24(2)11-12-26(21(27)19-13-22-29-23-19)15-17-7-6-10-25(14-17)16-18-8-4-5-9-20(18)28-3/h4-5,8-9,13,17H,6-7,10-12,14-16H2,1-3H3
• InChIKey: NLOZOGUOBVIZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.4029846
• LogD (pH = 7.4): 0.12498368
• Log P: 2.1539502
• Molar Refractivity: 118.5992 cm^3
• Polarizability: 44.81756 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.52
• LOG S: -0.61
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7