4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 493891
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(c3[nH]cnc3)ccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C20H24N6O2/c1-25-10-7-22-19(25)18(27)14-5-8-26(9-6-14)20(28)24-16-4-2-3-15(11-16)17-12-21-13-23-17/h2-4,7,10-14,18,27H,5-6,8-9H2,1H3,(H,21,23)(H,24,28)
• InChIKey: HLEOURKKVKBHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(1-methylimidazol-2-yl)methyl]-N-[3-(3H-imidazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.195134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20117667
• LogD (pH = 7.4): 0.6130858
• Log P: 0.66698146
• 摩尔折射率: 107.4383 cm^3
• 极化性: 41.36106 Å^3
• 极化表面积: 99.07 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: 3
• Log P: 1.0
• LOG S: -2.83
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4