({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(6-fluoroquinolin-2-yl)methyl]methylamine

• ChemBase编号: 492454
• 分子式: C25H29F2N3
• 平均质量: 409.5146664
• 单一同位素质量: 409.23295438
• SMILES: n1c2c(cc(cc2)F)ccc1CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C25H29F2N3/c1-29(18-24-10-6-21-15-23(27)9-11-25(21)28-24)16-20-3-2-13-30(17-20)14-12-19-4-7-22(26)8-5-19/h4-11,15,20H,2-3,12-14,16-18H2,1H3
• InChIKey: SIABIBAURYLOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(6-fluoroquinolin-2-yl)methyl]methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(6-fluoroquinolin-2-yl)methyl]methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)[(6-fluoro-2-quinolinyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19194494
• LogD (pH = 7.4): 2.684989
• Log P: 4.981271
• 摩尔折射率: 117.9705 cm^3
• 极化性: 46.503998 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.67
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7