3-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 679993
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(Cc2cc(O)ccc2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H24N2O/c22-19-9-5-6-16(14-19)15-21-13-4-2-8-18(21)11-10-17-7-1-3-12-20-17/h1,3,5-7,9,12,14,18,22H,2,4,8,10-11,13,15H2
• InChIKey: ONEYDGPWAGJMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 3-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.610862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40544897
• LogD (pH = 7.4): 2.020896
• Log P: 3.1713839
• 摩尔折射率: 89.7817 cm^3
• 极化性: 35.107533 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.04
• LOG S: -1.07
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5