1-(4-methoxyphenyl)-4-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 627813
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H32N2O4/c1-29-20-9-7-19(8-10-20)21(26)11-13-23(28)25-16-4-5-18(17-25)6-12-22(27)24-14-2-3-15-24/h7-10,18H,2-6,11-17H2,1H3
• InChIKey: UUVZTJAPYVLCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}butane-1,4-dione
• 别名: 1-(4-methoxyphenyl)-4-oxo-4-{3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}-1-butanone

理论计算性质

JChem

• Acid pKa: 15.146098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6689354
• LogD (pH = 7.4): 1.6689358
• Log P: 1.6689359
• 摩尔折射率: 112.0705 cm^3
• 极化性: 43.330585 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.83
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7