2,2-dimethyl-6-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 435659
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)15-10-16(21-20-15)13-5-7-22(8-6-13)18(24)17-9-14(23)11-19(3,4)25-17/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,21)
• InChIKey: BAWVDVSCFDSRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.735957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9503026
• LogD (pH = 7.4): 1.9510868
• Log P: 1.9510968
• 摩尔折射率: 97.91 cm^3
• 极化性: 36.809902 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3