ethyl 4-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 602874
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCc3cc4c(OCO4)cc3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H34N4O5/c1-2-34-27(33)31-15-13-30(14-16-31)26(32)21-4-6-23(7-5-21)29-11-9-22(10-12-29)28-18-20-3-8-24-25(17-20)36-19-35-24/h3-8,17,22,28H,2,9-16,18-19H2,1H3
• InChIKey: YQVJRQUVJBQDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7494807
• LogD (pH = 7.4): 0.36165994
• Log P: 2.4208598
• 摩尔折射率: 136.5878 cm^3
• 极化性: 52.286827 Å^3
• 极化表面积: 83.58 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.7
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 5