1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 706727
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)OC)CCc1ccccc1
• InChI: InChI=1S/C25H31NO4/c1-30-22-10-8-21(9-11-22)23(28)12-13-24(29)26-17-5-15-25(18-26,19-27)16-14-20-6-3-2-4-7-20/h2-4,6-11,27H,5,12-19H2,1H3
• InChIKey: UWUYSIPXRNRAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]-1-(4-methoxyphenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.804754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.174004
• LogD (pH = 7.4): 3.1740043
• Log P: 3.1740043
• 摩尔折射率: 117.5163 cm^3
• 极化性: 45.612587 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8