N-[(4-fluorophenyl)methyl]-3-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 363810
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: C(=O)(c1c2c(ncc1)ccc(c2)C)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C26H28FN3O2/c1-18-2-8-24-23(16-18)22(10-13-28-24)26(32)30-14-11-19(12-15-30)5-9-25(31)29-17-20-3-6-21(27)7-4-20/h2-4,6-8,10,13,16,19H,5,9,11-12,14-15,17H2,1H3,(H,29,31)
• InChIKey: RWULAIQAUHZCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(6-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.821148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9313438
• LogD (pH = 7.4): 3.932489
• Log P: 3.9325037
• 摩尔折射率: 122.9982 cm^3
• 极化性: 47.835407 Å^3
• 极化表面积: 62.3 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: 3.5
• LOG S: -6.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6