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

• ChemBase编号: 669754
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2c(nn(c2)CCO)C)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H27N5O/c1-15-17(14-25(22-15)11-12-26)13-24-9-7-16(8-10-24)20-21-18-5-3-4-6-19(18)23(20)2/h3-6,14,16,26H,7-13H2,1-2H3
• InChIKey: JVEYFOTZRKRJGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5661836
• LogD (pH = 7.4): 0.50401413
• Log P: 1.6864719
• 摩尔折射率: 114.432 cm^3
• 极化性: 40.562286 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5