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

• ChemBase编号: 502918
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H24ClNO4/c1-13-9-15(22)6-7-17(13)19(25)14-5-4-8-23(12-14)20(26)18-10-16(24)11-21(2,3)27-18/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: LDIBIXDGOCQORN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.44625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2595062
• LogD (pH = 7.4): 3.2595072
• Log P: 3.2595072
• 摩尔折射率: 105.5806 cm^3
• 极化性: 40.103363 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 4.23
• LOG S: -4.29
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3