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

• ChemBase编号: 393896
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(N(CC(CN2CCCC2)C)C)CC1
• Canonical SMILES: CC(CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)C)CN1CCCC1
• InChI: InChI=1S/C29H40N4O3/c1-22(20-32-13-3-4-14-32)19-31(2)25-11-15-33(16-12-25)26-8-6-24(7-9-26)29(34)30-18-23-5-10-27-28(17-23)36-21-35-27/h5-10,17,22,25H,3-4,11-16,18-21H2,1-2H3,(H,30,34)
• InChIKey: CUOHHXLRBWQRMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.680737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.619825
• LogD (pH = 7.4): -0.42111102
• Log P: 3.493844
• 摩尔折射率: 145.1342 cm^3
• 极化性: 55.5734 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 4.38
• LOG S: -4.22
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9