2-[2-(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 408519
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)nnn(c1)CCN1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C22H32N6O/c29-22(21-18-27(25-24-21)17-16-26-13-5-1-6-14-26)28-15-7-3-9-20(28)11-10-19-8-2-4-12-23-19/h2,4,8,12,18,20H,1,3,5-7,9-11,13-17H2
• InChIKey: AZAIRCJVHUDLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]pyridine
• IUPAC传统名: 2-[2-(1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]pyridine
• 别名: 2-{2-[1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-piperidinyl]ethyl}pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.65
• 极化表面积: 67.15 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39288807
• LogD (pH = 7.4): 1.3883673
• Log P: 2.5971632
• 摩尔折射率: 125.1794 cm^3
• 极化性: 43.569813 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7