1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 787587
• 分子式: C16H22ClF2NO2
• 平均质量: 333.8011864
• 单一同位素质量: 333.13071307
• SMILES: c1(c(c(cc(c1)Cl)OC)OC(C)C)CN1CCC(CC1)(F)F
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C16H22ClF2NO2/c1-11(2)22-15-12(8-13(17)9-14(15)21-3)10-20-6-4-16(18,19)5-7-20/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: HMARASZXMRLFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]-4,4-difluoropiperidine
• 别名: 1-(5-chloro-2-isopropoxy-3-methoxybenzyl)-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.944434
• LogD (pH = 7.4): 3.9868233
• Log P: 4.0464516
• 摩尔折射率: 83.1019 cm^3
• 极化性: 32.238686 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.28
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5