2-({3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol

• ChemBase编号: 402018
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H25FN2O2/c1-25-20-12-22-18(11-19(20)24)14-23-9-3-5-16(13-23)8-7-15-4-2-6-17(21)10-15/h2,4,6,10-12,16H,3,5,7-9,13-14H2,1H3,(H,22,24)
• InChIKey: PUCMBIXBZAKZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• IUPAC传统名: 2-({3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• 别名: 2-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}methyl)-5-methoxy-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.510739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9813331
• LogD (pH = 7.4): 3.4255102
• Log P: 3.6981876
• 摩尔折射率: 96.4927 cm^3
• 极化性: 37.249844 Å^3
• 极化表面积: 45.59 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: 1.9
• LOG S: -2.33
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6