N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-methylquinoline-4-carboxamide

• ChemBase编号: 434138
• 分子式: C27H32FN3O2
• 平均质量: 449.5602832
• 单一同位素质量: 449.2478555
• SMILES: C(=O)(c1c2c(ncc1)ccc(c2)C)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccnc2c1cc(C)cc2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C27H32FN3O2/c1-20-7-8-26-24(17-20)23(9-12-29-26)27(32)31(15-16-33-2)18-21-10-13-30(14-11-21)19-22-5-3-4-6-25(22)28/h3-9,12,17,21H,10-11,13-16,18-19H2,1-2H3
• InChIKey: GRTKGIZSYGXBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-methylquinoline-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-methylquinoline-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-6-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7590178
• LogD (pH = 7.4): 3.526735
• Log P: 4.249921
• 摩尔折射率: 130.0339 cm^3
• 极化性: 50.69293 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7