2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 591879
• 分子式: C24H43N5O
• 平均质量: 417.63112
• 单一同位素质量: 417.34676102
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C24H43N5O/c1-19(2)28-11-8-22(9-12-28)29-14-13-27(18-23(29)10-15-30)17-21-16-25-26-24(21)20-6-4-3-5-7-20/h16,19-20,22-23,30H,3-15,17-18H2,1-2H3,(H,25,26)
• InChIKey: KEXHQTBWYMTNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.752911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9731214
• LogD (pH = 7.4): -0.029799739
• Log P: 2.5406325
• 摩尔折射率: 125.5783 cm^3
• 极化性: 48.745537 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -2.02
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6