3-[1-(8-fluoroquinoline-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 671153
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: n1c(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)ccc2c1c(F)ccc2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C26H28FN3O3/c1-33-21-8-2-5-19(15-21)16-28-24(31)13-10-18-6-4-14-30(17-18)26(32)23-12-11-20-7-3-9-22(27)25(20)29-23/h2-3,5,7-9,11-12,15,18H,4,6,10,13-14,16-17H2,1H3,(H,28,31)
• InChIKey: LQEWBYDYFLIGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(8-fluoroquinoline-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(8-fluoroquinoline-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(8-fluoro-2-quinolinyl)carbonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.295859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.725215
• LogD (pH = 7.4): 3.725215
• Log P: 3.725215
• 摩尔折射率: 123.9712 cm^3
• 极化性: 48.599667 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.63
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6