[4-({1-[6-(methoxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 841379
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2nc(COC)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H24N2O3/c1-25-14-18-3-2-4-19(21-18)20(24)22-10-9-17(12-22)11-15-5-7-16(13-23)8-6-15/h2-8,17,23H,9-14H2,1H3
• InChIKey: SLQPUVKPISFLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[6-(methoxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[6-(methoxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {4-[(1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9784572
• LogD (pH = 7.4): 1.9784579
• Log P: 1.9784579
• 摩尔折射率: 96.9703 cm^3
• 极化性: 37.165783 Å^3
• 极化表面积: 62.66 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: 0.58
• LOG S: -2.18
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6