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

• ChemBase编号: 393997
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1c1ccccn1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-23(4-2)18(26)14-24-13-16(21-22-24)19(27)25-12-8-6-10-17(25)15-9-5-7-11-20-15/h5,7,9,11,13,17H,3-4,6,8,10,12,14H2,1-2H3
• InChIKey: YQCDZMZPZKDMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[2-(2-pyridinyl)-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): 1.172414
• LogD (pH = 7.4): 1.1864938
• Log P: 1.1866765
• 摩尔折射率: 112.8364 cm^3
• 极化性: 38.565342 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.71
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4