({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 514589
• 分子式: C25H30FN3
• 平均质量: 391.5242032
• 单一同位素质量: 391.2423762
• SMILES: c1(c2c(ncc1)cccc2)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H30FN3/c1-28(19-22-9-13-27-25-8-3-2-7-24(22)25)18-21-11-15-29(16-12-21)14-10-20-5-4-6-23(26)17-20/h2-9,13,17,21H,10-12,14-16,18-19H2,1H3
• InChIKey: YGRBANABACDSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-4-ylmethyl)amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(4-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8445815
• LogD (pH = 7.4): 0.73222476
• Log P: 4.7155404
• 摩尔折射率: 118.3751 cm^3
• 极化性: 46.911236 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: 4.61
• LOG S: -3.84
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7