ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 417168
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C1(CN(C(=O)Nc2cc3c(OCO3)cc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1C
• InChI: InChI=1S/C24H28N2O5/c1-3-29-22(27)24(14-18-8-5-4-7-17(18)2)11-6-12-26(15-24)23(28)25-19-9-10-20-21(13-19)31-16-30-20/h4-5,7-10,13H,3,6,11-12,14-16H2,1-2H3,(H,25,28)
• InChIKey: HUWFKMONRRYLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1,3-benzodioxol-5-ylamino)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.479424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3275247
• LogD (pH = 7.4): 4.327524
• Log P: 4.3275247
• 摩尔折射率: 117.1418 cm^3
• 极化性: 44.948692 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.98
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4