2-(aminomethyl)-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)piperidine-1-carboxamide

• ChemBase编号: 331324
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1c(SCc2ccc(cc2)C)cccc1
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1ccccc1SCc1ccc(cc1)C
• InChI: InChI=1S/C21H27N3OS/c1-16-9-11-17(12-10-16)15-26-20-8-3-2-7-19(20)23-21(25)24-13-5-4-6-18(24)14-22/h2-3,7-12,18H,4-6,13-15,22H2,1H3,(H,23,25)
• InChIKey: KPYPGJGQBKAZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)piperidine-1-carboxamide
• 别名: 2-(aminomethyl)-N-{2-[(4-methylbenzyl)thio]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.412089
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.256252
• LogD (pH = 7.4): 2.4412575
• Log P: 4.200246
• 摩尔折射率: 111.615 cm^3
• 极化性: 42.610546 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5