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

• ChemBase编号: 344869
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1([nH]nc(c1)C)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H31N5O2/c1-17-11-19(24-23-17)14-26-6-2-3-20(15-26)27-9-7-25(8-10-27)13-18-4-5-21-22(12-18)29-16-28-21/h4-5,11-12,20H,2-3,6-10,13-16H2,1H3,(H,23,24)
• InChIKey: AGZBKQVVVOCVPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.970595
• LogD (pH = 7.4): 0.6164422
• Log P: 1.949233
• 摩尔折射率: 114.417 cm^3
• 极化性: 44.32848 Å^3
• 极化表面积: 56.86 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -1.18
• 极化表面积: 56.86 Å^2
• 可自由旋转的化学键: 5