2-fluoro-6-[4-(hydroxymethyl)-4-methylpiperidine-1-carbonyl]phenol

• ChemBase编号: 786269
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: c1(C(=O)N2CCC(CC2)(CO)C)c(c(F)ccc1)O
• Canonical SMILES: OCC1(C)CCN(CC1)C(=O)c1cccc(c1O)F
• InChI: InChI=1S/C14H18FNO3/c1-14(9-17)5-7-16(8-6-14)13(19)10-3-2-4-11(15)12(10)18/h2-4,17-18H,5-9H2,1H3
• InChIKey: PSNHSNOYHMVKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-[4-(hydroxymethyl)-4-methylpiperidine-1-carbonyl]phenol
• IUPAC传统名: 2-fluoro-6-[4-(hydroxymethyl)-4-methylpiperidine-1-carbonyl]phenol
• 别名: 2-fluoro-6-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.2151613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9088236
• LogD (pH = 7.4): 1.5198249
• Log P: 1.917036
• 摩尔折射率: 70.0675 cm^3
• 极化性: 26.279509 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.63
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2