2-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 629902
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(c(ccc1)C)O
• Canonical SMILES: O=C(c1cccc(c1O)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-16-4-2-6-19(20(16)27)22(28)25-11-7-18(8-12-25)21-24-10-13-26(21)15-17-5-3-9-23-14-17/h2-6,9-10,13-14,18,27H,7-8,11-12,15H2,1H3
• InChIKey: LVJRAZDWXWUVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-6-({4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.554272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3067214
• LogD (pH = 7.4): 3.0756552
• Log P: 3.1358678
• 摩尔折射率: 108.496 cm^3
• 极化性: 40.874 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: 1.33
• LOG S: -1.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4