1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 684954
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)c1cnc(N(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H22FN3O2/c1-22(2)17-8-3-14(13-21-17)18(24)23-11-9-19(25,10-12-23)15-4-6-16(20)7-5-15/h3-8,13,25H,9-12H2,1-2H3
• InChIKey: QRNMBRWQAHAGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7645026
• LogD (pH = 7.4): 1.8636358
• Log P: 1.8650706
• 摩尔折射率: 95.9579 cm^3
• 极化性: 35.451992 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.11
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3