(1-methyl-1H-imidazol-2-yl)(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 384363
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ccc(Cn3nccc3)cc2)CC1)O
• Canonical SMILES: Cn1ccnc1C(C1CCN(CC1)Cc1ccc(cc1)Cn1cccn1)O
• InChI: InChI=1S/C21H27N5O/c1-24-14-10-22-21(24)20(27)19-7-12-25(13-8-19)15-17-3-5-18(6-4-17)16-26-11-2-9-23-26/h2-6,9-11,14,19-20,27H,7-8,12-13,15-16H2,1H3
• InChIKey: BNBULNYMSMXYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2215817
• LogD (pH = 7.4): 0.7669053
• Log P: 1.960438
• 摩尔折射率: 118.1954 cm^3
• 极化性: 40.9608 Å^3
• 极化表面积: 59.11 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: 1.09
• LOG S: -1.79
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6