1-{2-[benzyl(ethyl)carbamoyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 766308
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(C(=O)N)CN(CCC(=O)N(Cc2ccccc2)CC)CCC1
• Canonical SMILES: CCN(C(=O)CCN1CCCC(C1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-2-21(13-15-7-4-3-5-8-15)17(22)10-12-20-11-6-9-16(14-20)18(19)23/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,19,23)
• InChIKey: FRPUDNFZXOPFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[benzyl(ethyl)carbamoyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[benzyl(ethyl)carbamoyl]ethyl}piperidine-3-carboxamide
• 别名: 1-{3-[benzyl(ethyl)amino]-3-oxopropyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.245775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2994876
• LogD (pH = 7.4): -0.918519
• Log P: 1.0489316
• 摩尔折射率: 91.799 cm^3
• 极化性: 35.637886 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: 1.9
• LOG S: -3.14
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7