1-(carbamoylmethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 336223
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C17H25N3O2S/c1-19(11-13-4-3-5-15(10-13)23-2)17(22)14-6-8-20(9-7-14)12-16(18)21/h3-5,10,14H,6-9,11-12H2,1-2H3,(H2,18,21)
• InChIKey: HOVKOTHHQREPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[3-(methylthio)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.140072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80334693
• LogD (pH = 7.4): 0.7031988
• Log P: 0.92742056
• 摩尔折射率: 95.2639 cm^3
• 极化性: 36.838886 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.33
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6