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

• ChemBase编号: 318964
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C1(C(=O)NCCSc2ccc(cc2)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-13-4-6-15(7-5-13)23-10-8-19-17(22)14-3-2-9-20(11-14)12-16(18)21/h4-7,14H,2-3,8-12H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: URAHVTLLWFWMSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.906172
• LogD (pH = 7.4): 0.77177876
• Log P: 1.1906357
• 摩尔折射率: 94.934 cm^3
• 极化性: 36.766415 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: 1.4
• LOG S: -2.84
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7