1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 853945
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1c(C)noc1C
• InChI: InChI=1S/C26H28N2O3/c1-16-21(17(2)31-27-16)12-13-24(29)28-14-4-6-20(15-28)26(30)23-11-10-19-9-8-18-5-3-7-22(23)25(18)19/h3,5,7,10-11,20H,4,6,8-9,12-15H2,1-2H3
• InChIKey: JWBRMYXQCDEAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.310722
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9272459
• LogD (pH = 7.4): 3.9272993
• Log P: 3.9273
• 摩尔折射率: 121.5408 cm^3
• 极化性: 46.838978 Å^3

Provided by Chembridge

• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.17