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

• ChemBase编号: 784736
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(c(cc2)O)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-16-14-19(2-3-20(16)27)22(28)25-11-6-18(7-12-25)21-24-10-13-26(21)15-17-4-8-23-9-5-17/h2-5,8-10,13-14,18,27H,6-7,11-12,15H2,1H3
• InChIKey: WCHFHIWTLBVSOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.830428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5559869
• LogD (pH = 7.4): 2.4368007
• Log P: 2.485868
• 摩尔折射率: 108.496 cm^3
• 极化性: 40.869747 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: 0.96
• LOG S: -0.88
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4