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

• ChemBase编号: 673893
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: C1(C(=O)NCCCSc2ccc(Cl)cc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3O2S/c18-14-4-6-15(7-5-14)24-10-2-8-20-17(23)13-3-1-9-21(11-13)12-16(19)22/h4-7,13H,1-3,8-12H2,(H2,19,22)(H,20,23)
• InChIKey: AWWSFIUARYIISK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9687805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5996817
• LogD (pH = 7.4): 1.0782691
• Log P: 1.4971262
• 摩尔折射率: 99.409 cm^3
• 极化性: 38.723404 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8