3-methyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-2-amine

• ChemBase编号: 410193
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1c(c(cc(c1)c1ccc(C(N2CCCCC2)C)cc1)C)N
• Canonical SMILES: CC(c1ccc(cc1)c1cnc(c(c1)C)N)N1CCCCC1
• InChI: InChI=1S/C19H25N3/c1-14-12-18(13-21-19(14)20)17-8-6-16(7-9-17)15(2)22-10-4-3-5-11-22/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H2,20,21)
• InChIKey: DAOFZLXFNUYGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-2-amine
• IUPAC传统名: 3-methyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-2-amine
• 别名: 3-methyl-5-[4-(1-piperidin-1-ylethyl)phenyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61320746
• LogD (pH = 7.4): 1.4642355
• Log P: 3.8900898
• 摩尔折射率: 94.1959 cm^3
• 极化性: 37.071373 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.75
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3