1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase编号: 401759
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-14-7-5-6-10-23(14)16-12-22(13-16)19(24)17-11-20-21-18(17)15-8-3-2-4-9-15/h11,14-16H,2-10,12-13H2,1H3,(H,20,21)
• InChIKey: VTQPDNCOSMAZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC传统名: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]-2-methylpiperidine
• 别名: 1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]azetidin-3-yl}-2-methylpiperidine

理论计算性质

JChem

• Acid pKa: 11.185039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7667066
• LogD (pH = 7.4): 2.4850032
• Log P: 2.9941225
• 摩尔折射率: 96.692 cm^3
• 极化性: 36.85764 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.81
• LOG S: -4.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3