N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 832157
• Molecular Formular: C22H32N4O2S
• Molecular Mass: 416.58008
• Monoisotopic Mass: 416.22459728
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)ncsc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cscn1)CCN(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-24(2)11-12-26(22(27)20-16-29-17-23-20)14-18-7-6-10-25(13-18)15-19-8-4-5-9-21(19)28-3/h4-5,8-9,16-18H,6-7,10-15H2,1-3H3
• InChIKey: UDJLELTWIXFXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1601837
• LogD (pH = 7.4): 0.3657079
• Log P: 2.4302914
• Molar Refractivity: 119.0314 cm^3
• Polarizability: 45.640728 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -0.99
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7