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

• ChemBase编号: 500999
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2/c1-24-18-9-2-5-14(19(18)23)12-22-10-4-8-17(13-22)21-16-7-3-6-15(20)11-16/h2-3,5-7,9,11,17,21,23H,4,8,10,12-13H2,1H3
• InChIKey: SDYSNRLYTMXSSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.584709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16415083
• LogD (pH = 7.4): 1.7675909
• Log P: 2.760057
• 摩尔折射率: 94.7552 cm^3
• 极化性: 35.682114 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.44
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4