3-[2-(2,6-difluorophenyl)ethyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 568324
• 分子式: C19H25F2N3
• 平均质量: 333.4187064
• 单一同位素质量: 333.20165426
• SMILES: c1(c(n(nc1)C)C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1cnn(c1C)C)F
• InChI: InChI=1S/C19H25F2N3/c1-14-16(11-22-23(14)2)13-24-10-4-5-15(12-24)8-9-17-18(20)6-3-7-19(17)21/h3,6-7,11,15H,4-5,8-10,12-13H2,1-2H3
• InChIKey: QJKFZMDYQDXMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9840214
• LogD (pH = 7.4): 2.662471
• Log P: 4.065748
• 摩尔折射率: 104.9972 cm^3
• 极化性: 35.02604 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.84
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5