(3-{[1-(3,5-difluoropyridine-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 755295
• 分子式: C18H18F2N2O2
• 平均质量: 332.3445264
• 单一同位素质量: 332.13363427
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)ncc(cc1F)F
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H18F2N2O2/c19-15-8-16(20)17(21-9-15)18(24)22-5-4-13(10-22)6-12-2-1-3-14(7-12)11-23/h1-3,7-9,13,23H,4-6,10-11H2
• InChIKey: XZOYESREWHCLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(3,5-difluoropyridine-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(3,5-difluoropyridine-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(3,5-difluoropyridin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3066132
• LogD (pH = 7.4): 2.3066132
• Log P: 2.3066132
• 摩尔折射率: 86.3582 cm^3
• 极化性: 32.199017 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.23
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4