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

• ChemBase编号: 341906
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-16-5-2-8-20-17(16)19(25)22-10-6-15(7-11-22)18-21-9-12-23(18)13-14-3-1-4-14/h2,5,8-9,12,14-15,24H,1,3-4,6-7,10-11,13H2
• InChIKey: JMFOHXKGYLELQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.584561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8193202
• LogD (pH = 7.4): 2.2215993
• Log P: 2.3012004
• 摩尔折射率: 95.0132 cm^3
• 极化性: 36.173058 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: 1.81
• LOG S: -3.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4