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

• ChemBase编号: 384695
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C1(C(C1C(=O)N1CCC(Cn2nnc(c2)c2ncccc2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-20(2)18(21(20,3)4)19(27)25-11-8-15(9-12-25)13-26-14-17(23-24-26)16-7-5-6-10-22-16/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3
• InChIKey: FZGHKURYKWAUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 2-(1-{[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)pyridine
• 别名: 2-[1-({1-[(2,2,3,3-tetramethylcyclopropyl)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): 2.8897042
• LogD (pH = 7.4): 2.8897133
• Log P: 2.8897135
• 摩尔折射率: 115.5406 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4