N-(2-fluorophenyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 358771
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Nc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Nc1ccccc1F
• InChI: InChI=1S/C19H22FN7O/c1-25-17(12-26-10-8-21-13-26)23-24-18(25)14-5-4-9-27(11-14)19(28)22-16-7-3-2-6-15(16)20/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3,(H,22,28)
• InChIKey: KTRYUELWNDPJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-(2-fluorophenyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.426145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53826755
• LogD (pH = 7.4): 1.0029908
• Log P: 1.0637391
• 摩尔折射率: 105.5492 cm^3
• 极化性: 38.168995 Å^3
• 极化表面积: 80.87 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: 0.55
• LOG S: -2.46
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4