2-(4-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 849981
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(C(C1)(C)C)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H30N4O2/c1-16-17(14-23(21-16)10-11-25)13-22-8-9-24(20(2,3)15-22)18-6-5-7-19(12-18)26-4/h5-7,12,14,25H,8-11,13,15H2,1-4H3
• InChIKey: PEDPFWQMDYPPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42959073
• LogD (pH = 7.4): 1.3372244
• Log P: 2.061491
• 摩尔折射率: 116.4567 cm^3
• 极化性: 40.055473 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.52
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6