4-[3-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 769100
• 分子式: C17H23F2NO2
• 平均质量: 311.3668264
• 单一同位素质量: 311.16968542
• SMILES: C(=O)(N1CCC(CC1)(F)F)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H23F2NO2/c1-16(2,22)7-6-13-4-3-5-14(12-13)15(21)20-10-8-17(18,19)9-11-20/h3-5,12,22H,6-11H2,1-2H3
• InChIKey: IUVCNYPGEHQDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(4,4-difluoro-1-piperidinyl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0039937
• LogD (pH = 7.4): 3.003994
• Log P: 3.003994
• 摩尔折射率: 81.7613 cm^3
• 极化性: 30.84229 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.53
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4