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

• ChemBase编号: 760115
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H29N3OS/c1-27-21-7-4-19(5-8-21)17-25-13-10-18(11-14-25)6-9-22(26)24-16-20-3-2-12-23-15-20/h2-5,7-8,12,15,18H,6,9-11,13-14,16-17H2,1H3,(H,24,26)
• InChIKey: UAOVBPAXKMFPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4488735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.033650972
• LogD (pH = 7.4): 1.7915176
• Log P: 3.1726747
• 摩尔折射率: 114.0922 cm^3
• 极化性: 44.339924 Å^3
• 极化表面积: 45.23 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: 3.01
• LOG S: -4.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7