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

• ChemBase编号: 401931
• 分子式: C25H30FN3
• 平均质量: 391.5242032
• 单一同位素质量: 391.2423762
• SMILES: n1c2c(ccc1CN(CC1CCN(CCc3cc(F)ccc3)CC1)C)cccc2
• Canonical SMILES: CN(Cc1ccc2c(n1)cccc2)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H30FN3/c1-28(19-24-10-9-22-6-2-3-8-25(22)27-24)18-21-12-15-29(16-13-21)14-11-20-5-4-7-23(26)17-20/h2-10,17,21H,11-16,18-19H2,1H3
• InChIKey: VTBWMNRETICOMY-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-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(2-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98754704
• LogD (pH = 7.4): 2.3801908
• Log P: 4.7970123
• 摩尔折射率: 117.8529 cm^3
• 极化性: 46.911648 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: -4.27
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7