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

• ChemBase编号: 782504
• 分子式: C23H27NO
• 平均质量: 333.46658
• 单一同位素质量: 333.20926449
• SMILES: C(#Cc1ccccc1)CN1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CC#Cc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H27NO/c1-20-9-5-6-13-22(20)17-23(19-25)14-8-16-24(18-23)15-7-12-21-10-3-2-4-11-21/h2-6,9-11,13,25H,8,14-19H2,1H3
• InChIKey: ZHBGICVSPXSFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3852181
• LogD (pH = 7.4): 4.1413984
• Log P: 4.792849
• 摩尔折射率: 102.7562 cm^3
• 极化性: 40.40092 Å^3
• 极化表面积: 23.47 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: 3.85
• LOG S: -4.14
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6