N1,N1-dimethyl-N3-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 619362
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C(=O)(N1CC(C(=O)NCc2n(cnn2)CCc2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C20H28N6O2/c1-24(2)20(28)25-11-6-9-17(14-25)19(27)21-13-18-23-22-15-26(18)12-10-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,21,27)
• InChIKey: WQWFCGPWAJIZSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.461476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13203216
• LogD (pH = 7.4): 0.13214841
• Log P: 0.13215023
• 摩尔折射率: 109.0511 cm^3
• 极化性: 40.642292 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.83
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6