ethyl 3-benzyl-1-[(2,5-dimethoxyphenyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 573696
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: C1(CN(C(=O)Nc2cc(ccc2OC)OC)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cc(OC)ccc1OC)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O5/c1-4-31-22(27)24(16-18-9-6-5-7-10-18)13-8-14-26(17-24)23(28)25-20-15-19(29-2)11-12-21(20)30-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H,25,28)
• InChIKey: BBYBSCKIVDYVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(2,5-dimethoxyphenyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(2,5-dimethoxyphenyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-{[(2,5-dimethoxyphenyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.64809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.875527
• LogD (pH = 7.4): 3.875504
• Log P: 3.8755274
• 摩尔折射率: 119.2601 cm^3
• 极化性: 45.750694 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 4.43
• LOG S: -5.83
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4