1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 408634
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: N1(C(=O)CCC(C(=O)N(CCC2CCOCC2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H31ClN2O3/c1-24(12-8-18-10-14-28-15-11-18)22(27)19-4-7-21(26)25(16-19)13-9-17-2-5-20(23)6-3-17/h2-3,5-6,18-19H,4,7-16H2,1H3
• InChIKey: GJJFZHRJXNQYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5132773
• LogD (pH = 7.4): 2.5132778
• Log P: 2.5132778
• 摩尔折射率: 111.601 cm^3
• 极化性: 43.32073 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.76
• LOG S: -3.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7