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

• ChemBase编号: 707683
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(F)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Nc1ccccc1F
• InChI: InChI=1S/C21H22FN5O/c22-18-5-1-2-6-19(18)25-21(28)26-11-7-17(8-12-26)20-24-10-13-27(20)15-16-4-3-9-23-14-16/h1-6,9-10,13-14,17H,7-8,11-12,15H2,(H,25,28)
• InChIKey: DEDOQSQCOXTSDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4285965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6434742
• LogD (pH = 7.4): 2.4413667
• Log P: 2.4722383
• 摩尔折射率: 106.1516 cm^3
• 极化性: 39.513947 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4