2-(1-{[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 785030
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(Cn2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-3-21(4-2)13-17(21)20(27)25-11-8-16(9-12-25)14-26-15-19(23-24-26)18-7-5-6-10-22-18/h5-7,10,15-17H,3-4,8-9,11-14H2,1-2H3
• InChIKey: TZNRUMXGAVOYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1917753
• LogD (pH = 7.4): 3.1917844
• Log P: 3.1917846
• 摩尔折射率: 115.7189 cm^3
• 极化性: 41.779804 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6