2-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 852801
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc(c(cc2)O)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-16-13-18(4-5-20(16)27)22(28)26-11-2-3-19(15-26)21-24-10-12-25(21)14-17-6-8-23-9-7-17/h4-10,12-13,19,27H,2-3,11,14-15H2,1H3
• InChIKey: SGQMFKQDFPNBIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7259156
• LogD (pH = 7.4): 2.5942962
• Log P: 2.6417754
• 摩尔折射率: 108.342 cm^3
• 极化性: 40.86965 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: 1.01
• LOG S: -0.93
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4