4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 775300
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(c(cc(cc1OC)CN1CC(Nc2cc(F)ccc2)CCC1)OC)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)Nc2cccc(c2)F)cc(c1O)OC
• InChI: InChI=1S/C20H25FN2O3/c1-25-18-9-14(10-19(26-2)20(18)24)12-23-8-4-7-17(13-23)22-16-6-3-5-15(21)11-16/h3,5-6,9-11,17,22,24H,4,7-8,12-13H2,1-2H3
• InChIKey: QUKKPORRYITWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• 别名: 4-({3-[(3-fluorophenyl)amino]-1-piperidinyl}methyl)-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.34032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81910276
• LogD (pH = 7.4): 2.5617309
• Log P: 2.9776466
• 摩尔折射率: 101.2184 cm^3
• 极化性: 38.21179 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 3.59
• LOG S: -3.61
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 4