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

• ChemBase编号: 537480
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: C(#Cc1ccccc1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CC#Cc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H27NO2/c1-26-22-12-5-10-21(16-22)17-23(19-25)13-7-15-24(18-23)14-6-11-20-8-3-2-4-9-20/h2-5,8-10,12,16,25H,7,13-15,17-19H2,1H3
• InChIKey: HHBHOBJTPGNADA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7796539
• LogD (pH = 7.4): 3.524452
• Log P: 4.1217566
• 摩尔折射率: 104.1782 cm^3
• 极化性: 41.120113 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.65
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6