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

• ChemBase编号: 453743
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• 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/C24H37N5O/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/h3-7,16,19,22-23,30H,8-15,17-18H2,1-2H3,(H,25,26)
• InChIKey: MQZBRTCLPFIBOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4601755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5759318
• LogD (pH = 7.4): -0.5664289
• Log P: 2.3288357
• 摩尔折射率: 124.5488 cm^3
• 极化性: 49.497726 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: 2.79
• LOG S: -1.52
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6