N,N-diethyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 791628
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCCc1ccccc1)CC
• InChI: InChI=1S/C22H31N5O2/c1-3-25(4-2)21(28)19-13-9-14-26(16-19)22(29)20-17-27(24-23-20)15-8-12-18-10-6-5-7-11-18/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3
• InChIKey: CIGUJPWCRQTKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.744819
• LogD (pH = 7.4): 2.7448194
• Log P: 2.7448194
• 摩尔折射率: 125.1275 cm^3
• 极化性: 42.968765 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 2.38
• LOG S: -4.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6