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

• ChemBase编号: 494984
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C(=O)(N1CCC(CC1)CO)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-17-7-5-6-10-20(17)21(19-8-3-2-4-9-19)15-22(25)23-13-11-18(16-24)12-14-23/h2-10,18,21,24H,11-16H2,1H3
• InChIKey: BKLQJUJOMVLKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.408877
• LogD (pH = 7.4): 3.4088771
• Log P: 3.4088771
• 摩尔折射率: 101.8093 cm^3
• 极化性: 39.375603 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.77
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5