(4-{[1-(quinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 526336
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: N1(Cc2c3c(nccc3)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H24N2O/c25-16-18-8-6-17(7-9-18)13-19-10-12-24(14-19)15-20-3-1-5-22-21(20)4-2-11-23-22/h1-9,11,19,25H,10,12-16H2
• InChIKey: BCEXIMBVZMLYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(quinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(quinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(quinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18932366
• LogD (pH = 7.4): 1.0639294
• Log P: 3.6540904
• 摩尔折射率: 102.0465 cm^3
• 极化性: 40.862133 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.09
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5