1-(3-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 510714
• 分子式: C24H31NO2
• 平均质量: 365.50844
• 单一同位素质量: 365.23547924
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H31NO2/c1-20(27)23-11-5-9-22(17-23)18-25-15-13-24(19-26,14-16-25)12-6-10-21-7-3-2-4-8-21/h2-5,7-9,11,17,26H,6,10,12-16,18-19H2,1H3
• InChIKey: PELSOMZQLWXSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.0600395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7577795
• LogD (pH = 7.4): 3.5019085
• Log P: 4.0964613
• 摩尔折射率: 111.8419 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: -4.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8