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

• ChemBase编号: 368937
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H34N4O4/c32-26-3-1-13-31(26)14-2-12-28-22-10-15-30(16-11-22)23-7-5-21(6-8-23)27(33)29-18-20-4-9-24-25(17-20)35-19-34-24/h4-9,17,22,28H,1-3,10-16,18-19H2,(H,29,33)
• InChIKey: QWBSNWSNLIUQIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.680735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5510334
• LogD (pH = 7.4): -1.0577192
• Log P: 1.6795723
• 摩尔折射率: 135.0486 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.2
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9