{4-[(2-chlorophenyl)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 849587
• 分子式: C24H28ClNO3
• 平均质量: 413.93702
• 单一同位素质量: 413.17577144
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C24H28ClNO3/c1-28-21-6-7-23-20(13-21)12-18(16-29-23)15-26-10-8-24(17-27,9-11-26)14-19-4-2-3-5-22(19)25/h2-7,12-13,27H,8-11,14-17H2,1H3
• InChIKey: VSMKWOIFYDZBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3500794
• LogD (pH = 7.4): 3.1235812
• Log P: 4.0294614
• 摩尔折射率: 118.0823 cm^3
• 极化性: 45.67701 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -3.93
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5