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

• ChemBase编号: 541100
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c(nnc1)CNC(=O)C1CN(C(=O)N)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C18H24N6O2/c19-18(26)23-9-4-7-15(12-23)17(25)20-11-16-22-21-13-24(16)10-8-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H2,19,26)(H,20,25)
• InChIKey: KDUYXDVWCWWVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: 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: 13.36581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3153199
• LogD (pH = 7.4): -0.3152038
• Log P: -0.3152019
• 摩尔折射率: 99.2577 cm^3
• 极化性: 36.971096 Å^3
• 极化表面积: 106.14 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: 2
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6