2-(4-fluorophenyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinoline

• ChemBase编号: 583437
• 分子式: C23H25FN2O
• 平均质量: 364.4558032
• 单一同位素质量: 364.19509165
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1CC(CC1)COC)c1ccc(cc1)F
• Canonical SMILES: COCC1CCN(C1)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O/c1-16-3-8-22-19(11-16)12-20(14-26-10-9-17(13-26)15-27-2)23(25-22)18-4-6-21(24)7-5-18/h3-8,11-12,17H,9-10,13-15H2,1-2H3
• InChIKey: ZHXYFHYZEXZOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinoline
• IUPAC传统名: 2-(4-fluorophenyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinoline
• 别名: 2-(4-fluorophenyl)-3-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.35388
• LogD (pH = 7.4): 2.4816859
• Log P: 4.780271
• 摩尔折射率: 107.1375 cm^3
• 极化性: 43.752342 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.0
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5