(6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)methanol

• ChemBase编号: 833624
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C17H22N4O2/c1-13-18-7-9-20(13)10-14-4-3-8-21(11-14)17(23)16-6-2-5-15(12-22)19-16/h2,5-7,9,14,22H,3-4,8,10-12H2,1H3
• InChIKey: RFZKTHOQWMCOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• IUPAC传统名: (6-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• 别名: [6-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-pyridinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.140747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7187747
• LogD (pH = 7.4): 0.049682185
• Log P: 0.293849
• 摩尔折射率: 87.227 cm^3
• 极化性: 33.23183 Å^3
• 极化表面积: 71.25 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: -1.25
• LOG S: -1.74
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4