4-methyl-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pentane-1,2-dione

• ChemBase编号: 357109
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C21H29NO4/c1-14(2)11-19(23)21(25)22-10-6-8-17(13-22)20(24)16-7-5-9-18(12-16)26-15(3)4/h5,7,9,12,14-15,17H,6,8,10-11,13H2,1-4H3
• InChIKey: BIMZLFLQALPFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pentane-1,2-dione
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-4-methylpentane-1,2-dione
• 别名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 16.241184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.737376
• LogD (pH = 7.4): 3.737376
• Log P: 3.737376
• 摩尔折射率: 101.0574 cm^3
• 极化性: 39.23469 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.39
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7