4-(1H-imidazol-1-ylmethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 699340
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1CCC(Cn2cncc2)CC1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C21H24N6O/c1-16-23-8-5-20(24-16)18-3-2-4-19(13-18)25-21(28)27-10-6-17(7-11-27)14-26-12-9-22-15-26/h2-5,8-9,12-13,15,17H,6-7,10-11,14H2,1H3,(H,25,28)
• InChIKey: BJBIJIAHSHJYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-(1H-imidazol-1-ylmethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.200063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.783787
• LogD (pH = 7.4): 2.359883
• Log P: 2.4356897
• 摩尔折射率: 109.6345 cm^3
• 极化性: 42.07557 Å^3
• 极化表面积: 75.94 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: 0.88
• LOG S: -2.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4