N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 337857
• 分子式: C26H30FN5O
• 平均质量: 447.5477032
• 单一同位素质量: 447.24343883
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NCCCN2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C26H30FN5O/c1-18-22-17-21(27)7-8-23(22)30-26(29-18)32-15-10-20(11-16-32)25(33)28-12-4-13-31-14-9-19-5-2-3-6-24(19)31/h2-3,5-8,17,20H,4,9-16H2,1H3,(H,28,33)
• InChIKey: TXKYMQBHXOGMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-(6-fluoro-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.604847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.92203
• LogD (pH = 7.4): 3.9845731
• Log P: 3.9854217
• 摩尔折射率: 129.7764 cm^3
• 极化性: 49.260704 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6