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

• ChemBase编号: 512540
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H28N2OS/c1-26-21-10-7-19(8-11-21)17-24-15-13-18(14-16-24)9-12-22(25)23-20-5-3-2-4-6-20/h2-8,10-11,18H,9,12-17H2,1H3,(H,23,25)
• InChIKey: WXTCKBZKPIESDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.616958
• LogD (pH = 7.4): 3.303299
• Log P: 4.6834426
• 摩尔折射率: 113.1949 cm^3
• 极化性: 43.407722 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.86
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6