7-fluoro-2-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]quinoline-4-carboxamide

• ChemBase编号: 556338
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C21H26FN3O2/c1-14-11-19(18-5-4-15(22)12-20(18)23-14)21(26)24-16-6-8-25(9-7-16)13-17-3-2-10-27-17/h4-5,11-12,16-17H,2-3,6-10,13H2,1H3,(H,24,26)
• InChIKey: MXFIZPYYLFXMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.135116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9849552
• LogD (pH = 7.4): 0.7599123
• Log P: 1.924684
• 摩尔折射率: 102.4681 cm^3
• 极化性: 40.368412 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4