3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 376468
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cccnc1O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-18-16(5-2-8-21-18)19(25)22-10-6-15(7-11-22)17-20-9-12-23(17)13-14-3-1-4-14/h2,5,8-9,12,14-15H,1,3-4,6-7,10-11,13H2,(H,21,24)
• InChIKey: MWIFUQOHLVLUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.0181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0371933
• LogD (pH = 7.4): 2.6860285
• Log P: 2.717577
• 摩尔折射率: 95.6987 cm^3
• 极化性: 36.17095 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: 0.24
• LOG S: -3.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4