ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylfuran-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 446470
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: C1(CN(C(=O)c2c(cco2)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1occc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO4/c1-3-26-20(25)21(13-16-6-4-7-17(22)12-16)9-5-10-23(14-21)19(24)18-15(2)8-11-27-18/h4,6-8,11-12H,3,5,9-10,13-14H2,1-2H3
• InChIKey: XAUPWPDZMBRROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylfuran-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylfuran-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(3-methyl-2-furoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.315058
• LogD (pH = 7.4): 4.315058
• Log P: 4.315058
• 摩尔折射率: 104.1093 cm^3
• 极化性: 39.90209 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.96
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4