N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-(pyridine-4-carbonyl)piperidin-4-amine

• ChemBase编号: 562160
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(cnn1)C(C)C)CN(C1CCN(C(=O)c2ccncc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccncc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H26N6O/c1-14(2)24-13-20-21-17(24)12-22(3)16-6-10-23(11-7-16)18(25)15-4-8-19-9-5-15/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3
• InChIKey: IKJGDQAGBJETGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-(pyridine-4-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-4-amine
• 别名: 1-isonicotinoyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.826795
• LogD (pH = 7.4): -0.38540503
• Log P: -0.20385113
• 摩尔折射率: 99.3987 cm^3
• 极化性: 36.929615 Å^3
• 极化表面积: 67.15 Å^2