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

• ChemBase编号: 593130
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H24F2N4O/c1-13-22-18(24-23-13)8-9-19(26)25-10-2-3-15(12-25)5-4-14-6-7-16(20)17(21)11-14/h6-7,11,15H,2-5,8-10,12H2,1H3,(H,22,23,24)
• InChIKey: VAPRTVYZQWCUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-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-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-[2-(3,4-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: 35.822163 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: 2.83
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6