6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 319427
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O3/c1-19(2)11-16(23)10-17(25-19)18(24)22-9-3-4-15(12-22)21-14-7-5-13(20)6-8-14/h5-8,10,15,21H,3-4,9,11-12H2,1-2H3
• InChIKey: SORMMXKJOJEWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0035255
• LogD (pH = 7.4): 2.0410492
• Log P: 2.0415494
• 摩尔折射率: 95.4 cm^3
• 极化性: 35.380062 Å^3
• 极化表面积: 58.64 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: 3.44
• LOG S: -4.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3