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

• ChemBase编号: 582041
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: C(=O)(N1CCC(CC1)CCO)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: OCCC1CCN(CC1)C(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C23H29NO2/c1-18-7-5-6-10-21(18)22(20-8-3-2-4-9-20)17-23(26)24-14-11-19(12-15-24)13-16-25/h2-10,19,22,25H,11-17H2,1H3
• InChIKey: PMKUSQXSZDQUAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.775492
• LogD (pH = 7.4): 3.775492
• Log P: 3.775492
• 摩尔折射率: 106.4873 cm^3
• 极化性: 41.220837 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6