N-benzyl-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 500717
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccccc2)CCO)C1)CC1CCCCC1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-14-13-23(15-18-7-3-1-4-8-18)22(27)20-11-12-21(26)24(17-20)16-19-9-5-2-6-10-19/h1,3-4,7-8,19-20,25H,2,5-6,9-17H2
• InChIKey: NIZNOGZLVQZLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-benzyl-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.256351
• LogD (pH = 7.4): 2.2563512
• Log P: 2.2563512
• 摩尔折射率: 106.107 cm^3
• 极化性: 41.369366 Å^3
• 极化表面积: 60.85 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: 3.29
• LOG S: -2.88
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7