1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 603402
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H35N5O/c1-20(2)12-15(13-21(3,4)23-20)11-19(27)25-9-7-17(8-10-25)26-14-18(22-24-26)16-5-6-16/h14-17,23H,5-13H2,1-4H3
• InChIKey: FJUXTMOHEQYGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: 4-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-2,2,6,6-tetramethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3612138
• LogD (pH = 7.4): -0.9382596
• Log P: 1.8715796
• 摩尔折射率: 118.1521 cm^3
• 极化性: 41.720478 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4