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

• ChemBase编号: 721552
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(cc2)C)CCC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C17H24N6O/c1-13-5-6-15(8-19-13)17(24)22-7-3-4-14(10-22)11-23-12-16(9-18-2)20-21-23/h5-6,8,12,14,18H,3-4,7,9-11H2,1-2H3
• InChIKey: AXKXCFPHJNHTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-[1-({1-[(6-methylpyridin-3-yl)carbonyl]piperidin-3-yl}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): -2.3150856
• LogD (pH = 7.4): -0.55251557
• Log P: 0.18378088
• 摩尔折射率: 103.5908 cm^3
• 极化性: 35.09079 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