{3-[(3-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 495013
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(c2ncccc2ccc1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H28N2O2/c1-28-22-10-2-6-19(14-22)15-24(18-27)11-5-13-26(17-24)16-21-8-3-7-20-9-4-12-25-23(20)21/h2-4,6-10,12,14,27H,5,11,13,15-18H2,1H3
• InChIKey: HQPPZOMFKHJDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-(3-methoxybenzyl)-1-(8-quinolinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5118999
• LogD (pH = 7.4): 1.9950534
• Log P: 3.8055673
• 摩尔折射率: 112.4676 cm^3
• 极化性: 45.188953 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: -3.37
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5