{1-[2-(2-methylphenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 414583
• 分子式: C28H31NO2
• 平均质量: 413.55124
• 单一同位素质量: 413.23547924
• SMILES: C(=O)(N1CC(Cc2c(C)cccc2)(CO)CCC1)c1c(c2c(C)cccc2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1c1ccccc1C)Cc1ccccc1C
• InChI: InChI=1S/C28H31NO2/c1-21-10-3-5-12-23(21)18-28(20-30)16-9-17-29(19-28)27(31)26-15-8-7-14-25(26)24-13-6-4-11-22(24)2/h3-8,10-15,30H,9,16-20H2,1-2H3
• InChIKey: KMMXAMPKWKSDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(2-methylphenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(2-methylphenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[(2'-methyl-2-biphenylyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.8362474
• LogD (pH = 7.4): 5.8362474
• Log P: 5.8362474
• 摩尔折射率: 127.6308 cm^3
• 极化性: 50.10086 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.07
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5