({4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 589415
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccncc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccncc1)CN(C)C
• InChI: InChI=1S/C18H26N6O/c1-4-24-16(13-22(2)3)20-21-17(24)14-7-11-23(12-8-14)18(25)15-5-9-19-10-6-15/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3
• InChIKey: NPNTVEJRPLTKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[4-ethyl-5-(1-isonicotinoylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0750064
• LogD (pH = 7.4): -0.08839038
• Log P: -0.037541725
• 摩尔折射率: 99.6958 cm^3
• 极化性: 36.928425 Å^3
• 极化表面积: 67.15 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: 0
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5