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

• ChemBase编号: 460954
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(CN(C(=O)NCCCC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C21H32N2O4/c1-4-6-12-22-20(25)23-13-8-11-21(16-23,19(24)27-5-2)15-17-9-7-10-18(14-17)26-3/h7,9-10,14H,4-6,8,11-13,15-16H2,1-3H3,(H,22,25)
• InChIKey: IAHJKIQRRLWSNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3395288
• LogD (pH = 7.4): 3.339529
• Log P: 3.339529
• 摩尔折射率: 105.1121 cm^3
• 极化性: 41.013607 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.03
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4