{1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 431263
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)(CO)CCc1ccccc1
• InChI: InChI=1S/C25H31NO3/c1-28-23-8-9-24-22(15-23)14-21(17-29-24)16-26-13-5-11-25(18-26,19-27)12-10-20-6-3-2-4-7-20/h2-4,6-9,14-15,27H,5,10-13,16-19H2,1H3
• InChIKey: KOZKNWPFUUCSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2583869
• LogD (pH = 7.4): 3.0261152
• Log P: 4.0258927
• 摩尔折射率: 117.7245 cm^3
• 极化性: 45.677197 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.15
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6