{1-[(4-ethynylphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 768524
• 分子式: C23H27NO
• 平均质量: 333.46658
• 单一同位素质量: 333.20926449
• SMILES: N1(CC(CCc2ccccc2)(CO)CCC1)Cc1ccc(C#C)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)C#C)CCc1ccccc1
• InChI: InChI=1S/C23H27NO/c1-2-20-9-11-22(12-10-20)17-24-16-6-14-23(18-24,19-25)15-13-21-7-4-3-5-8-21/h1,3-5,7-12,25H,6,13-19H2
• InChIKey: RJEKJUVUOSAKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-ethynylphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-ethynylphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-(4-ethynylbenzyl)-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.258763
• LogD (pH = 7.4): 2.8997602
• Log P: 4.4009876
• 摩尔折射率: 101.8564 cm^3
• 极化性: 40.477646 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: 4.44
• LOG S: -4.18
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7