ethyl 4-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxybenzoyl)piperidine-4-carboxylate

• ChemBase编号: 598025
• 分子式: C24H28ClNO5
• 平均质量: 445.93582
• 单一同位素质量: 445.16560068
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3c(Cl)cccc3)CC2)c(ccc(c1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(OC)ccc1OC)Cc1ccccc1Cl
• InChI: InChI=1S/C24H28ClNO5/c1-4-31-23(28)24(16-17-7-5-6-8-20(17)25)11-13-26(14-12-24)22(27)19-15-18(29-2)9-10-21(19)30-3/h5-10,15H,4,11-14,16H2,1-3H3
• InChIKey: GCAHZQPMAXGMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxybenzoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxybenzoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(2,5-dimethoxybenzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2701397
• LogD (pH = 7.4): 4.27014
• Log P: 4.27014
• 摩尔折射率: 119.7576 cm^3
• 极化性: 46.294903 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.53
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4