1-(carbamoylmethyl)-N-methyl-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 622885
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CCSc1ccccc1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-19(10-11-23-15-7-3-2-4-8-15)17(22)14-6-5-9-20(12-14)13-16(18)21/h2-4,7-8,14H,5-6,9-13H2,1H3,(H2,18,21)
• InChIKey: JSDHIIXKABUGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[2-(phenylthio)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.15421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1931101
• LogD (pH = 7.4): 0.48385245
• Log P: 0.90089035
• 摩尔折射率: 94.7895 cm^3
• 极化性: 36.844296 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.24
• LOG S: -2.71
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7