3-(2-aminopyridin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 372086
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c2cc(ncc2)N)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccnc(c1)N
• InChI: InChI=1S/C18H23N3O/c19-18-12-14(6-8-21-18)15-9-13(10-17(22)11-15)4-5-16-3-1-2-7-20-16/h6,8-12,16,20,22H,1-5,7H2,(H2,19,21)
• InChIKey: ZMZXHWBDCKAKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-aminopyridin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(2-aminopyridin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(2-aminopyridin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.730821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2173084
• LogD (pH = 7.4): 0.3072406
• Log P: 2.3071764
• 摩尔折射率: 90.4483 cm^3
• 极化性: 35.779186 Å^3
• 极化表面积: 71.17 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: 3
• Log P: 2.68
• LOG S: -2.07
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4