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

• ChemBase编号: 521088
• 分子式: C24H31NO2
• 平均质量: 365.50844
• 单一同位素质量: 365.23547924
• SMILES: N1(C(=O)CCCc2ccccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C24H31NO2/c1-20-9-5-6-13-22(20)17-24(19-26)15-8-16-25(18-24)23(27)14-7-12-21-10-3-2-4-11-21/h2-6,9-11,13,26H,7-8,12,14-19H2,1H3
• InChIKey: HZSXSQNLHUDSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
• 别名: [3-(2-methylbenzyl)-1-(4-phenylbutanoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5449033
• LogD (pH = 7.4): 4.5449038
• Log P: 4.5449038
• 摩尔折射率: 110.7068 cm^3
• 极化性: 43.06854 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7