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

• ChemBase编号: 409639
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)CCc1c(C)noc1C
• InChI: InChI=1S/C21H24N2O5/c1-13-17(14(2)28-22-13)6-8-20(24)23-9-3-4-16(11-23)21(25)15-5-7-18-19(10-15)27-12-26-18/h5,7,10,16H,3-4,6,8-9,11-12H2,1-2H3
• InChIKey: OYDBZGDOHKKFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.397108
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9978858
• LogD (pH = 7.4): 1.9979391
• Log P: 1.9979398
• 摩尔折射率: 102.5773 cm^3
• 极化性: 39.055058 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5