(1-methyl-1H-imidazol-2-yl)({1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl})methanol

• ChemBase编号: 569506
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)O
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H23N5O2/c1-23-13-9-21-19(23)18(26)15-6-11-24(12-7-15)20(27)16-4-2-5-17(14-16)25-10-3-8-22-25/h2-5,8-10,13-15,18,26H,6-7,11-12H2,1H3
• InChIKey: CHRDQOAJTNGAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8875708
• LogD (pH = 7.4): 1.2424887
• Log P: 1.250519
• 摩尔折射率: 103.3702 cm^3
• 极化性: 39.345997 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.27
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4