2-fluoro-6-methoxy-4-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 642035
• 分子式: C17H26FNO3
• 平均质量: 311.3916432
• 单一同位素质量: 311.18967192
• SMILES: c1(c(cc(cc1OC)CN1CCC(CC1)C(COC)C)F)O
• Canonical SMILES: COCC(C1CCN(CC1)Cc1cc(F)c(c(c1)OC)O)C
• InChI: InChI=1S/C17H26FNO3/c1-12(11-21-2)14-4-6-19(7-5-14)10-13-8-15(18)17(20)16(9-13)22-3/h8-9,12,14,20H,4-7,10-11H2,1-3H3
• InChIKey: FHZGCVJHHPMANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-4-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-fluoro-6-methoxy-4-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-fluoro-6-methoxy-4-{[4-(2-methoxy-1-methylethyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.098484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38524655
• LogD (pH = 7.4): 2.1115806
• Log P: 2.4317005
• 摩尔折射率: 85.7043 cm^3
• 极化性: 33.02236 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6