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

• ChemBase编号: 712633
• 分子式: C16H19ClFN5O2
• 平均质量: 367.8057632
• 单一同位素质量: 367.12113077
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)Nc2c(cc(cc2)F)Cl)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H19ClFN5O2/c1-22-14(9-24)20-21-15(22)10-4-6-23(7-5-10)16(25)19-13-3-2-11(18)8-12(13)17/h2-3,8,10,24H,4-7,9H2,1H3,(H,19,25)
• InChIKey: ACWLXGRQSSUUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluorophenyl)-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluorophenyl)-4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-(2-chloro-4-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: 12.202145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91480505
• LogD (pH = 7.4): 0.91484034
• Log P: 0.9148474
• 摩尔折射率: 94.8598 cm^3
• 极化性: 34.442417 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3