1-{1-[6-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 359960
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)c2cnc(c3c(F)cccc3OC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)F
• InChI: InChI=1S/C23H27FN2O3/c1-15(2)12-20(27)17-6-5-11-26(14-17)23(28)16-9-10-19(25-13-16)22-18(24)7-4-8-21(22)29-3/h4,7-10,13,15,17H,5-6,11-12,14H2,1-3H3
• InChIKey: CCQXNIUAVCICMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(2-fluoro-6-methoxyphenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.925655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.062412
• LogD (pH = 7.4): 4.062439
• Log P: 4.0624394
• 摩尔折射率: 109.7722 cm^3
• 极化性: 43.148956 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 2.86
• LOG S: -4.55
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6