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

• ChemBase编号: 400034
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)O
• InChI: InChI=1S/C22H24N4O2/c1-16-6-7-20(27)19(12-16)22(28)26-10-3-5-18(15-26)21-24-9-11-25(21)14-17-4-2-8-23-13-17/h2,4,6-9,11-13,18,27H,3,5,10,14-15H2,1H3
• InChIKey: UTLOWLBZJUWQHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.533021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4765537
• LogD (pH = 7.4): 3.2317455
• Log P: 3.2917755
• 摩尔折射率: 108.342 cm^3
• 极化性: 40.872448 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: 1.37
• LOG S: -1.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4