N,N-diethyl-2-(4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 522136
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1CCn1ccnc1C)CC
• InChI: InChI=1S/C20H31N7O2/c1-4-24(5-2)19(28)15-26-14-18(22-23-26)20(29)27-11-7-6-8-17(27)9-12-25-13-10-21-16(25)3/h10,13-14,17H,4-9,11-12,15H2,1-3H3
• InChIKey: YMACKLZEMPRJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-[4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4767039
• LogD (pH = 7.4): 0.29122183
• Log P: 0.53616613
• 摩尔折射率: 122.0744 cm^3
• 极化性: 41.742176 Å^3
• 极化表面积: 89.15 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: 7
• 质子供体: 0
• Log P: 0.79
• LOG S: -3.34
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6