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

• ChemBase编号: 546601
• 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(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1ccc2c(n1)ccc(c2)F)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H29F2N3/c1-29(18-24-7-5-21-16-23(27)6-8-25(21)28-24)17-20-10-13-30(14-11-20)12-9-19-3-2-4-22(26)15-19/h2-8,15-16,20H,9-14,17-18H2,1H3
• InChIKey: IAAPNSPXHPSXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)[(6-fluoroquinolin-2-yl)methyl]methylamine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)[(6-fluoroquinolin-2-yl)methyl]methylamine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-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): -0.8413557
• LogD (pH = 7.4): 2.527085
• Log P: 4.9397144
• 摩尔折射率: 118.0693 cm^3
• 极化性: 46.504395 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: -4.63
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7