({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 560010
• 分子式: C25H30FN3
• 平均质量: 391.5242032
• 单一同位素质量: 391.2423762
• SMILES: c1(c2c(cncc2)ccc1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3/c1-28(19-23-4-2-3-22-17-27-13-9-25(22)23)18-21-11-15-29(16-12-21)14-10-20-5-7-24(26)8-6-20/h2-9,13,17,21H,10-12,14-16,18-19H2,1H3
• InChIKey: NWIOVOWCAAGFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(isoquinolin-5-ylmethyl)methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(5-isoquinolinylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5069468
• LogD (pH = 7.4): -0.14213817
• Log P: 4.32969
• 摩尔折射率: 118.7471 cm^3
• 极化性: 46.905106 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: 4.4
• LOG S: -3.55
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7