1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 342988
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(CC2)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H21F2N3/c1-13-10-14(2)22(20-13)16-5-3-4-15(11-16)12-21-8-6-17(18,19)7-9-21/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: IJFFCUKEOABNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4,4-difluoropiperidine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.83704484
• LogD (pH = 7.4): 2.6101823
• Log P: 3.4011166
• 摩尔折射率: 84.3062 cm^3
• 极化性: 32.14835 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.46
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3