{1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase编号: 409998
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: N1(Cc2ccc(cc2)OC)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H31NO2/c1-26-22-11-9-21(10-12-22)18-24-16-14-23(19-25,15-17-24)13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,25H,5,8,13-19H2,1H3
• InChIKey: XZGQGZGTWIZYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• 别名: [1-(4-methoxybenzyl)-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3554199
• LogD (pH = 7.4): 3.0606103
• Log P: 4.3811426
• 摩尔折射率: 107.9023 cm^3
• 极化性: 42.23209 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -3.88
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7