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

• ChemBase编号: 735243
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C18H22F2N4O/c19-16-6-5-15(17(20)10-16)4-3-14-2-1-8-23(11-14)18(25)7-9-24-13-21-12-22-24/h5-6,10,12-14H,1-4,7-9,11H2
• InChIKey: BTUAYCFATYVKTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.593433
• LogD (pH = 7.4): 2.5936728
• Log P: 2.5936759
• 摩尔折射率: 102.8785 cm^3
• 极化性: 34.073666 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6