N1,N1-dimethyl-N3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 539385
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(C(=O)N(C)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N6O2/c1-23(2)18(26)24-10-6-9-14(12-24)17(25)19-11-15-20-16(22-21-15)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,19,25)(H,20,21,22)
• InChIKey: SNJTUDQYGJVICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 8.051223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2514564
• LogD (pH = 7.4): 1.1678544
• Log P: 1.2526494
• 摩尔折射率: 109.8884 cm^3
• 极化性: 37.778706 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.74
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4