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

• ChemBase编号: 378599
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)Nc2cc(C(=O)N)ccc2F)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)Nc1cc(ccc1F)C(=O)N
• InChI: InChI=1S/C17H21FN6O3/c1-23-14(9-25)21-22-16(23)10-4-6-24(7-5-10)17(27)20-13-8-11(15(19)26)2-3-12(13)18/h2-3,8,10,25H,4-7,9H2,1H3,(H2,19,26)(H,20,27)
• InChIKey: ZHTKOPPYCPLIBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.292178
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.83860046
• LogD (pH = 7.4): -0.8386103
• Log P: -0.838557
• 摩尔折射率: 99.1334 cm^3
• 极化性: 35.406628 Å^3
• 极化表面积: 126.37 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: 5
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 126.37 Å^2
• 可自由旋转的化学键: 4