methyl({1-[1-(quinoline-6-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase编号: 537829
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H22N6O/c1-20-12-16-13-25(23-22-16)17-6-9-24(10-7-17)19(26)15-4-5-18-14(11-15)3-2-8-21-18/h2-5,8,11,13,17,20H,6-7,9-10,12H2,1H3
• InChIKey: XDXQSTBALHEGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(quinoline-6-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: methyl({1-[1-(quinoline-6-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N-methyl-1-{1-[1-(6-quinolinylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.556211
• LogD (pH = 7.4): 0.19109955
• Log P: 0.9255803
• 摩尔折射率: 110.3583 cm^3
• 极化性: 38.984554 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.64
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4