3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}phenol

• ChemBase编号: 843070
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(Cc2ncc(cc2)CC)CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H24N2O/c1-2-15-6-7-18(20-13-15)14-21-10-8-16(9-11-21)17-4-3-5-19(22)12-17/h3-7,12-13,16,22H,2,8-11,14H2,1H3
• InChIKey: NSSKMJRZACQYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}phenol
• 别名: 3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.074011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.38513
• LogD (pH = 7.4): 3.1231854
• Log P: 3.704056
• 摩尔折射率: 90.3303 cm^3
• 极化性: 35.026806 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -0.69
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4