6-[3-(2-methoxybenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 440883
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C21H25NO5/c1-21(2)12-15(23)11-18(27-21)20(25)22-10-6-7-14(13-22)19(24)16-8-4-5-9-17(16)26-3/h4-5,8-9,11,14H,6-7,10,12-13H2,1-3H3
• InChIKey: CDUUQEIXJYCLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methoxybenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[3-(2-methoxybenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[3-(2-methoxybenzoyl)-1-piperidinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.918509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.984369
• LogD (pH = 7.4): 1.9843698
• Log P: 1.9843698
• 摩尔折射率: 102.1978 cm^3
• 极化性: 38.9784 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.07
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3