1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 412920
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n(nc1)C)C)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N5O2/c1-18-20(13-24-25(18)2)15-27-7-3-4-21(16-27)28-10-8-26(9-11-28)14-19-5-6-22-23(12-19)30-17-29-22/h5-6,12-13,21H,3-4,7-11,14-17H2,1-2H3
• InChIKey: UWPUJFQOVWLCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2386186
• LogD (pH = 7.4): 0.59658337
• Log P: 2.2210991
• 摩尔折射率: 130.3137 cm^3
• 极化性: 46.09028 Å^3
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.73
• LOG S: -0.62
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 5