1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 622379
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H24F2N4O/c1-13-22-18(24-23-13)9-10-19(26)25-11-3-4-14(12-25)7-8-15-16(20)5-2-6-17(15)21/h2,5-6,14H,3-4,7-12H2,1H3,(H,22,23,24)
• InChIKey: ZZFWJCSBQHZIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2990549
• LogD (pH = 7.4): 3.2920785
• Log P: 3.2998502
• 摩尔折射率: 96.8369 cm^3
• 极化性: 35.8273 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.36
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6