4-(2-{1-[2-(methylamino)pyridine-3-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 434771
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C20H25N3O2/c1-21-19-18(6-4-13-22-19)20(25)23-14-3-2-5-16(23)10-7-15-8-11-17(24)12-9-15/h4,6,8-9,11-13,16,24H,2-3,5,7,10,14H2,1H3,(H,21,22)
• InChIKey: MAKTZUOMIARRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[2-(methylamino)pyridine-3-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-(2-{1-[2-(methylamino)pyridine-3-carbonyl]piperidin-2-yl}ethyl)phenol
• 别名: 4-[2-(1-{[2-(methylamino)pyridin-3-yl]carbonyl}piperidin-2-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.505631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6184437
• LogD (pH = 7.4): 3.8281026
• Log P: 3.8350723
• 摩尔折射率: 101.0419 cm^3
• 极化性: 37.603672 Å^3
• 极化表面积: 65.46 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: 3.06
• LOG S: -3.7
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5