3-(3,5-dimethylphenyl)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 616323
• 分子式: C26H35NO2
• 平均质量: 393.5616
• 单一同位素质量: 393.26677937
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1cc(C)cc(c1)C)CCCc1ccccc1
• InChI: InChI=1S/C26H35NO2/c1-21-16-22(2)18-24(17-21)11-12-25(29)27-15-7-14-26(19-27,20-28)13-6-10-23-8-4-3-5-9-23/h3-5,8-9,16-18,28H,6-7,10-15,19-20H2,1-2H3
• InChIKey: IZMYMKUBVMNCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(3,5-dimethylphenyl)propanoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5028934
• LogD (pH = 7.4): 5.5028934
• Log P: 5.5028934
• 摩尔折射率: 120.349 cm^3
• 极化性: 46.60227 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8