N-phenyl-3-({1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)propanamide

• ChemBase编号: 831816
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C19H26N6O2/c26-18(22-16-7-2-1-3-8-16)9-12-21-19(27)17-14-25(24-23-17)13-10-15-6-4-5-11-20-15/h1-3,7-8,14-15,20H,4-6,9-13H2,(H,21,27)(H,22,26)
• InChIKey: OUIVFGPYZOAPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-({1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)propanamide
• IUPAC传统名: N-phenyl-3-({1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazol-4-yl}formamido)propanamide
• 别名: N-(3-anilino-3-oxopropyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.745473
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9976192
• LogD (pH = 7.4): -1.5809288
• Log P: 1.0695466
• 摩尔折射率: 115.3848 cm^3
• 极化性: 39.04859 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.24
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 8