4-(4-ethoxy-3-methylphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 475161
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)C(CO)CCCC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCCCC1CO
• InChI: InChI=1S/C19H29NO3/c1-3-23-18-11-10-16(13-15(18)2)7-6-9-19(22)20-12-5-4-8-17(20)14-21/h10-11,13,17,21H,3-9,12,14H2,1-2H3
• InChIKey: FVWDUBVQQXFZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
• 别名: {1-[4-(4-ethoxy-3-methylphenyl)butanoyl]piperidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.07313
• LogD (pH = 7.4): 3.0731301
• Log P: 3.0731301
• 摩尔折射率: 92.5407 cm^3
• 极化性: 35.964226 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7