1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 685195
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)CC
• InChI: InChI=1S/C21H30N6O2/c1-4-26(5-2)21(29)20-15-27(24-23-20)19-10-12-25(13-11-19)14-17-6-8-18(9-7-17)22-16(3)28/h6-9,15,19H,4-5,10-14H2,1-3H3,(H,22,28)
• InChIKey: QLMOBQLYUABIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4014031
• LogD (pH = 7.4): 0.3614481
• Log P: 1.4066783
• 摩尔折射率: 126.2421 cm^3
• 极化性: 42.717983 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.81
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5