1-[2-(4-chlorophenyl)ethyl]-N-[3-(2-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 726464
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(OC)cccc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-30-22-7-3-2-5-19(22)6-4-15-26-24(29)20-10-13-23(28)27(17-20)16-14-18-8-11-21(25)12-9-18/h2-3,5,7-9,11-12,20H,4,6,10,13-17H2,1H3,(H,26,29)
• InChIKey: HYIKAEDOYISNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[3-(2-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[3-(2-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[3-(2-methoxyphenyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.344995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8012314
• LogD (pH = 7.4): 3.8012316
• Log P: 3.8012316
• 摩尔折射率: 119.1646 cm^3
• 极化性: 46.247623 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8