({1-[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine

• ChemBase编号: 564445
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: n1n(cc(n1)CNC)C1CCN(c2nc3c(c(c2)C)ccc(c3)F)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C19H23FN6/c1-13-9-19(22-18-10-14(20)3-4-17(13)18)25-7-5-16(6-8-25)26-12-15(11-21-2)23-24-26/h3-4,9-10,12,16,21H,5-8,11H2,1-2H3
• InChIKey: GBSVVAMNLVZTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine
• IUPAC传统名: ({1-[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)(methyl)amine
• 别名: ({1-[1-(7-fluoro-4-methyl-2-quinolinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12937647
• LogD (pH = 7.4): 2.2325797
• Log P: 2.9862125
• 摩尔折射率: 111.4862 cm^3
• 极化性: 38.61576 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.62
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4