1-(4-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 786946
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(cc([nH]1)CN(C1CCN(C(=O)C)CC1)C)C(C)(C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H28N4O/c1-12(21)20-8-6-14(7-9-20)19(5)11-13-10-15(18-17-13)16(2,3)4/h10,14H,6-9,11H2,1-5H3,(H,17,18)
• InChIKey: NQVWKSSKDYRCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.42368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3054458
• LogD (pH = 7.4): 0.4687496
• Log P: 1.3234347
• 摩尔折射率: 86.1818 cm^3
• 极化性: 32.997353 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.92
• 极化表面积: 52.23 Å^2