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

• ChemBase编号: 818885
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H27N3O/c1-15-5-3-6-17(11-15)18-7-4-8-21(12-18)13-19-14-22(9-10-23)20-16(19)2/h3,5-6,11,14,18,23H,4,7-10,12-13H2,1-2H3
• InChIKey: VKSWHRBDOUBHGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60312533
• LogD (pH = 7.4): 0.9393886
• Log P: 2.6463351
• 摩尔折射率: 106.1377 cm^3
• 极化性: 36.250744 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.6
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5