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

• ChemBase编号: 707404
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(cn(nc1)C)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H31N5O2/c1-24-13-19(12-23-24)15-26-6-2-3-20(16-26)27-9-7-25(8-10-27)14-18-4-5-21-22(11-18)29-17-28-21/h4-5,11-13,20H,2-3,6-10,14-17H2,1H3
• InChIKey: KETOLZPRGNMHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methyl-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): -2.265091
• LogD (pH = 7.4): 0.5252342
• Log P: 2.0215378
• 摩尔折射率: 125.164 cm^3
• 极化性: 44.327286 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: 2.51
• LOG S: -0.12
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 5