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

• ChemBase编号: 368437
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(ncc1)C)CC1CCN(c2cc(ncc2)CO)CC1
• Canonical SMILES: OCc1nccc(c1)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H22N4O/c1-13-17-6-9-20(13)11-14-3-7-19(8-4-14)16-2-5-18-15(10-16)12-21/h2,5-6,9-10,14,21H,3-4,7-8,11-12H2,1H3
• InChIKey: CORXMBGJKJBKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7696854
• LogD (pH = 7.4): -0.4233543
• Log P: 0.67649335
• 摩尔折射率: 83.2546 cm^3
• 极化性: 31.433308 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.2
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4