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

• ChemBase编号: 532267
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H35N5O2/c1-3-29-16-21(19(2)25-29)15-27-8-4-5-22(17-27)28-11-9-26(10-12-28)14-20-6-7-23-24(13-20)31-18-30-23/h6-7,13,16,22H,3-5,8-12,14-15,17-18H2,1-2H3
• InChIKey: QAVHRIWBHXVUSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.26
• LOG S: -0.87
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7

JChem

• LogD (pH = 5.5): -1.886096
• LogD (pH = 7.4): 0.9469895
• Log P: 2.509716
• 摩尔折射率: 134.5041 cm^3
• 极化性: 47.93093 Å^3
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0