1-cyclohexyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidine

• ChemBase编号: 656569
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(C2CN(C(=O)C3CCN(CC3)C3CCCCC3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-15-12-16(2)24(21-15)19-13-23(14-19)20(25)17-8-10-22(11-9-17)18-6-4-3-5-7-18/h12,17-19H,3-11,13-14H2,1-2H3
• InChIKey: IITXPCOETNVFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclohexyl-4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]piperidine
• 别名: 1-cyclohexyl-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3101655
• LogD (pH = 7.4): -0.39128256
• Log P: 2.1517148
• 摩尔折射率: 111.4346 cm^3
• 极化性: 38.830975 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3