1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 774422
• 分子式: C14H19F2NO3
• 平均质量: 287.3023664
• 单一同位素质量: 287.13329991
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C14H19F2NO3/c1-20-12-4-3-11(15)13(16)10(12)7-17-6-2-5-14(19,8-17)9-18/h3-4,18-19H,2,5-9H2,1H3
• InChIKey: UOSKNEJQGAUQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07568423
• LogD (pH = 7.4): 0.98826605
• Log P: 1.0515044
• 摩尔折射率: 71.1821 cm^3
• 极化性: 27.2142 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 0.77
• LOG S: -0.94
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4