1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 485344
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H32N4O/c1-18(2)11-14(12-19(3,4)22-18)10-17(24)23-9-5-6-15(13-23)16-7-8-20-21-16/h7-8,14-15,22H,5-6,9-13H2,1-4H3,(H,20,21)
• InChIKey: VEUASVQRJKLERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: 2,2,6,6-tetramethyl-4-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.549197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.670425
• LogD (pH = 7.4): -1.2473142
• Log P: 1.5625238
• 摩尔折射率: 97.7087 cm^3
• 极化性: 37.876698 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3