1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 512985
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cc([nH]c1C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H32N4O3/c1-17-12-18(2)25-23(17)24(29)28-7-3-4-20(15-28)27-10-8-26(9-11-27)14-19-5-6-21-22(13-19)31-16-30-21/h5-6,12-13,20,25H,3-4,7-11,14-16H2,1-2H3
• InChIKey: HFFVJILCCAODNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 15.075935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29814517
• LogD (pH = 7.4): 2.0474136
• Log P: 2.6631415
• 摩尔折射率: 121.4169 cm^3
• 极化性: 46.467888 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.19
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4