1-(carbamoylmethyl)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 648660
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: C1(C(=O)NCCSc2ccc(Cl)cc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O2S/c17-13-3-5-14(6-4-13)23-9-7-19-16(22)12-2-1-8-20(10-12)11-15(18)21/h3-6,12H,1-2,7-11H2,(H2,18,21)(H,19,22)
• InChIKey: NRIRVXDJHVIRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(4-chlorophenyl)thio]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8793545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.81554866
• LogD (pH = 7.4): 0.8624021
• Log P: 1.281259
• 摩尔折射率: 94.6976 cm^3
• 极化性: 36.887383 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7