ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methylbenzoyl)piperidine-3-carboxylate

• ChemBase编号: 458705
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: C1(CN(C(=O)c2c(C)cccc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29NO4/c1-4-29-23(27)24(16-19-10-7-11-20(15-19)28-3)13-8-14-25(17-24)22(26)21-12-6-5-9-18(21)2/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3
• InChIKey: CYCCOYJNZJVMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methylbenzoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methylbenzoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-(2-methylbenzoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4930954
• LogD (pH = 7.4): 4.4930954
• Log P: 4.4930954
• 摩尔折射率: 113.3768 cm^3
• 极化性: 43.64509 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.31
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4