1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 446597
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C19H24ClNO3/c1-12(2)9-17(22)19(24)21-8-4-5-14(11-21)18(23)16-7-6-15(20)10-13(16)3/h6-7,10,12,14H,4-5,8-9,11H2,1-3H3
• InChIKey: DYFOQCUHMQZOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-4-methylpentane-1,2-dione
• 别名: 1-[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 16.451025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2391305
• LogD (pH = 7.4): 4.2391305
• Log P: 4.2391305
• 摩尔折射率: 95.2728 cm^3
• 极化性: 36.6812 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.0
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4