{4-[(4-methoxyphenyl)methyl]-1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 820593
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(Cc2ccc(OC(C)C)cc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)OC(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H33NO3/c1-19(2)28-23-10-6-21(7-11-23)17-25-14-12-24(18-26,13-15-25)16-20-4-8-22(27-3)9-5-20/h4-11,19,26H,12-18H2,1-3H3
• InChIKey: PTOQOZKIYMBVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(4-isopropoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-(4-isopropoxybenzyl)-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0789601
• LogD (pH = 7.4): 2.7828598
• Log P: 4.107717
• 摩尔折射率: 114.3309 cm^3
• 极化性: 44.72541 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -3.83
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6