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

• ChemBase编号: 834923
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H37N5O2/c1-19(2)12-21-14-22(27-26-21)16-29-7-3-4-23(17-29)30-10-8-28(9-11-30)15-20-5-6-24-25(13-20)32-18-31-24/h5-6,13-14,19,23H,3-4,7-12,15-18H2,1-2H3,(H,26,27)
• InChIKey: VPNXLFMCKWHLDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18921828
• LogD (pH = 7.4): 2.2447124
• Log P: 3.433005
• 摩尔折射率: 128.2491 cm^3
• 极化性: 49.856552 Å^3
• 极化表面积: 56.86 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: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -2.02
• 极化表面积: 56.86 Å^2
• 可自由旋转的化学键: 6