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

• ChemBase编号: 565098
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(n1)cccc2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H30FN3O2/c1-32-17-16-30(26(31)25-11-10-21-6-3-5-9-24(21)28-25)18-20-12-14-29(15-13-20)19-22-7-2-4-8-23(22)27/h2-11,20H,12-19H2,1H3
• InChIKey: INRQXRAVXDLDAQ-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)quinoline-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)quinoline-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6325899
• LogD (pH = 7.4): 3.3991785
• Log P: 4.1223497
• 摩尔折射率: 124.6207 cm^3
• 极化性: 48.931316 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: 3.82
• LOG S: -3.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7