1-(3-{[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 514699
• 分子式: C24H31NO2
• 平均质量: 365.50844
• 单一同位素质量: 365.23547924
• SMILES: N1(CC(CO)(CCCc2ccccc2)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H31NO2/c1-20(27)23-12-5-10-22(16-23)17-25-15-7-14-24(18-25,19-26)13-6-11-21-8-3-2-4-9-21/h2-5,8-10,12,16,26H,6-7,11,13-15,17-19H2,1H3
• InChIKey: PQMOXVVJHSTPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.028866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8765002
• LogD (pH = 7.4): 3.6275032
• Log P: 4.252369
• 摩尔折射率: 111.6879 cm^3
• 极化性: 43.446827 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.95
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8