N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 540125
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)CC(C1)CNC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H34N4O4/c1-2-30-17-20(14-26(30)32)16-28-22-9-11-31(12-10-22)23-6-4-21(5-7-23)27(33)29-15-19-3-8-24-25(13-19)35-18-34-24/h3-8,13,20,22,28H,2,9-12,14-18H2,1H3,(H,29,33)
• InChIKey: WDVZBJQJQCKDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.680736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5986345
• LogD (pH = 7.4): -1.2294126
• Log P: 1.6363735
• 摩尔折射率: 134.941 cm^3
• 极化性: 51.578793 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 2.29
• LOG S: -4.19
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7