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

• ChemBase编号: 339139
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCCn1cncn1
• InChI: InChI=1S/C19H24F2N4O/c20-17-8-7-15(11-18(17)21)5-6-16-3-1-9-24(12-16)19(26)4-2-10-25-14-22-13-23-25/h7-8,11,13-14,16H,1-6,9-10,12H2
• InChIKey: QSHBZIIRTPMUSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8820918
• LogD (pH = 7.4): 2.882334
• Log P: 2.882337
• 摩尔折射率: 107.6335 cm^3
• 极化性: 35.898006 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.48
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7