ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 630270
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O5/c1-2-30-23(28)25(12-6-9-19-7-4-3-5-8-19)13-15-27(16-14-25)24(29)26-20-10-11-21-22(17-20)32-18-31-21/h3-5,7-8,10-11,17H,2,6,9,12-16,18H2,1H3,(H,26,29)
• InChIKey: NGVLSBHRLVHCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,3-benzodioxol-5-ylamino)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.485774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5473332
• LogD (pH = 7.4): 4.547333
• Log P: 4.5473332
• 摩尔折射率: 121.4566 cm^3
• 极化性: 46.788223 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: 3.93
• LOG S: -6.29
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6