{4-[(4-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 391316
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(c2ncccc2ccc1)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc2c1nccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H28N2O2/c1-28-22-9-7-19(8-10-22)16-24(18-27)11-14-26(15-12-24)17-21-5-2-4-20-6-3-13-25-23(20)21/h2-10,13,27H,11-12,14-18H2,1H3
• InChIKey: SJRPAMIJQKCQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(8-quinolinylmethyl)-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): 0.35668454
• LogD (pH = 7.4): 1.840901
• Log P: 3.6496599
• 摩尔折射率: 112.6216 cm^3
• 极化性: 45.188354 Å^3
• 极化表面积: 45.59 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: 3.44
• LOG S: -3.46
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5