4-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-7-fluoro-2-methylquinoline

• ChemBase编号: 689125
• 分子式: C25H25FN2O4
• 平均质量: 436.4754032
• 单一同位素质量: 436.17983551
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C25H25FN2O4/c1-15-11-20(19-8-7-18(26)13-21(19)27-15)25(30)28-10-4-5-17(14-28)24(29)16-6-9-22(31-2)23(12-16)32-3/h6-9,11-13,17H,4-5,10,14H2,1-3H3
• InChIKey: OLZSXYCFKFQYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-7-fluoro-2-methylquinoline
• IUPAC传统名: 4-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-7-fluoro-2-methylquinoline
• 别名: (3,4-dimethoxyphenyl){1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.435856
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.369732
• LogD (pH = 7.4): 3.370865
• Log P: 3.3708797
• 摩尔折射率: 118.6304 cm^3
• 极化性: 46.20209 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.0
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3