1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 412117
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)CCC(C(=O)N(CC2(CC2)CO)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN2O3/c1-22(13-20(14-24)9-10-20)19(26)16-4-7-18(25)23(12-16)11-8-15-2-5-17(21)6-3-15/h2-3,5-6,16,24H,4,7-14H2,1H3
• InChIKey: YAWSZNOTKRMBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6026816
• LogD (pH = 7.4): 1.6026828
• Log P: 1.602683
• 摩尔折射率: 101.7443 cm^3
• 极化性: 39.57661 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
• Acid pKa: 15.070476

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7