N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 352567
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H24FN3O/c1-16-13-20(19-9-3-5-11-22(19)25-16)23(28)26-18-8-6-12-27(15-18)14-17-7-2-4-10-21(17)24/h2-5,7,9-11,13,18H,6,8,12,14-15H2,1H3,(H,26,28)
• InChIKey: UUMLLUJVECTTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylquinoline-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.167514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9512144
• LogD (pH = 7.4): 3.4626381
• Log P: 3.687971
• 摩尔折射率: 108.6052 cm^3
• 极化性: 42.6382 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4