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

• ChemBase编号: 432898
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H31N5O3/c1-17-12-20(25(2)24-17)23(29)28-7-3-4-19(15-28)27-10-8-26(9-11-27)14-18-5-6-21-22(13-18)31-16-30-21/h5-6,12-13,19H,3-4,7-11,14-16H2,1-2H3
• InChIKey: FHZMNAAYXZLYJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.05
• LOG S: -1.82
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7

JChem

• LogD (pH = 5.5): -0.8419703
• LogD (pH = 7.4): 0.8877472
• Log P: 1.4295049
• 摩尔折射率: 129.9621 cm^3
• 极化性: 45.576992 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0