N-(3-methoxyphenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 525552
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: N1(Cc2cc(SC)ccc2)CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H30N2O2S/c1-27-21-7-4-6-20(16-21)24-23(26)10-9-18-11-13-25(14-12-18)17-19-5-3-8-22(15-19)28-2/h3-8,15-16,18H,9-14,17H2,1-2H3,(H,24,26)
• InChIKey: AKDCQWUBIDLMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.785159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4155496
• LogD (pH = 7.4): 3.0775702
• Log P: 4.525771
• 摩尔折射率: 119.6581 cm^3
• 极化性: 45.90425 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6