1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 637784
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)(O)c1cccnc1)F)F
• InChI: InChI=1S/C18H20F2N2O2/c1-24-16-5-4-15(19)17(20)14(16)12-22-9-6-18(23,7-10-22)13-3-2-8-21-11-13/h2-5,8,11,23H,6-7,9-10,12H2,1H3
• InChIKey: AQOAYPKMDCDZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.78723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58074945
• LogD (pH = 7.4): 1.718472
• Log P: 1.7910042
• 摩尔折射率: 87.5663 cm^3
• 极化性: 33.35807 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4