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

• ChemBase编号: 416346
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-16-7-2-8-20-17(16)19(25)23-10-3-6-15(13-23)18-21-9-11-22(18)12-14-4-1-5-14/h2,7-9,11,14-15,24H,1,3-6,10,12-13H2
• InChIKey: WGKOEXFDZPHUBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5806828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9889737
• LogD (pH = 7.4): 2.3800886
• Log P: 2.4620368
• 摩尔折射率: 94.8592 cm^3
• 极化性: 36.172962 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: 1.86
• LOG S: -3.27
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4