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

• ChemBase编号: 832667
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C)CC
• InChI: InChI=1S/C21H30N6O2/c1-4-26(5-2)21(29)20-15-27(24-23-20)19-7-6-12-25(14-19)13-17-8-10-18(11-9-17)22-16(3)28/h8-11,15,19H,4-7,12-14H2,1-3H3,(H,22,28)
• InChIKey: KYYJNJCKBCKUGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7129737
• LogD (pH = 7.4): 1.0598613
• Log P: 1.8640813
• 摩尔折射率: 126.0213 cm^3
• 极化性: 42.717934 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: 2.12
• LOG S: -3.98
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5