ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-4-carboxylate

• ChemBase编号: 386112
• 分子式: C19H26ClNO4
• 平均质量: 367.86704
• 单一同位素质量: 367.155036
• SMILES: N1(C(=O)CCOC)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C19H26ClNO4/c1-3-25-18(23)19(14-15-4-6-16(20)7-5-15)9-11-21(12-10-19)17(22)8-13-24-2/h4-7H,3,8-14H2,1-2H3
• InChIKey: FLWNXPDXLOOWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(3-methoxypropanoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7941992
• LogD (pH = 7.4): 2.7941992
• Log P: 2.7941992
• 摩尔折射率: 97.3135 cm^3
• 极化性: 38.100513 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.44
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5