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

• ChemBase编号: 741705
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCN2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCN1CCCO1
• InChI: InChI=1S/C24H28N2O3/c27-22(11-14-26-13-3-15-29-26)25-12-2-5-19(16-25)24(28)21-10-9-18-8-7-17-4-1-6-20(21)23(17)18/h1,4,6,9-10,19H,2-3,5,7-8,11-16H2
• InChIKey: SCVHQEYNVQECSO-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-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5828924
• LogD (pH = 7.4): 2.5829253
• Log P: 2.5829256
• 摩尔折射率: 113.0117 cm^3
• 极化性: 44.759235 Å^3
• 极化表面积: 49.85 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: 3.84
• LOG S: -2.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5