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

• ChemBase编号: 762212
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(C2CN(CCCn3nccc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(CCCn2cccn2)CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N5O2/c1-4-21(18-25(8-1)9-3-11-28-10-2-7-24-28)27-14-12-26(13-15-27)17-20-5-6-22-23(16-20)30-19-29-22/h2,5-7,10,16,21H,1,3-4,8-9,11-15,17-19H2
• InChIKey: JFEPOOICANOCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7594056
• LogD (pH = 7.4): -0.20706604
• Log P: 2.1587453
• 摩尔折射率: 129.5058 cm^3
• 极化性: 46.17339 Å^3
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -0.57
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 7