2-(4-acetylphenoxy)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 345846
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H31NO4/c1-20(28)22-10-12-23(13-11-22)30-17-24(29)26-16-6-15-25(18-26,19-27)14-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-13,27H,5-6,9,14-19H2,1H3
• InChIKey: UHXCWWCOZAQNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(hydroxymethyl)-3-(3-phenylpropyl)-1-piperidinyl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.031175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2716935
• LogD (pH = 7.4): 3.2716935
• Log P: 3.2716935
• 摩尔折射率: 117.3086 cm^3
• 极化性: 45.612236 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: 3.43
• LOG S: -4.46
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 9