({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 564196
• 分子式: C25H30FN3
• 平均质量: 391.5242032
• 单一同位素质量: 391.2423762
• SMILES: c1(c2c(nccc2)ccc1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3/c1-28(19-22-6-2-8-25-24(22)7-3-14-27-25)17-21-5-4-15-29(18-21)16-13-20-9-11-23(26)12-10-20/h2-3,6-12,14,21H,4-5,13,15-19H2,1H3
• InChIKey: NPSCQLAKVPVVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl(5-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.89120096
• LogD (pH = 7.4): 1.5400295
• Log P: 4.7570972
• 摩尔折射率: 118.2763 cm^3
• 极化性: 46.91081 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: -3.94
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7