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

• ChemBase编号: 375647
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nc(cn1CC1CCN(C(=O)c2nc(ccc2)C)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C17H24N6O/c1-13-4-3-5-16(19-13)17(24)22-8-6-14(7-9-22)11-23-12-15(10-18-2)20-21-23/h3-5,12,14,18H,6-11H2,1-2H3
• InChIKey: LGMKJPPYPSWFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-[1-({1-[(6-methyl-2-pyridinyl)carbonyl]-4-piperidinyl}methyl)-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): -1.942194
• LogD (pH = 7.4): -0.20786998
• Log P: 0.52807444
• 摩尔折射率: 103.3176 cm^3
• 极化性: 35.017334 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5