1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 740653
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-18(2,3)16-13-23(21-20-16)15-7-10-22(11-8-15)17(24)12-14-6-4-5-9-19-14/h4-6,9,13,15H,7-8,10-12H2,1-3H3
• InChIKey: FQBXUTURSFWSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyridin-2-yl)ethanone
• 别名: 2-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.180116
• LogD (pH = 7.4): 2.2070003
• Log P: 2.2073548
• 摩尔折射率: 103.5276 cm^3
• 极化性: 35.614468 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: 1.97
• LOG S: -1.97
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4