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

• ChemBase编号: 592385
• 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(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3/c1-28(19-23-6-2-5-22-16-27-13-11-25(22)23)17-21-4-3-14-29(18-21)15-12-20-7-9-24(26)10-8-20/h2,5-11,13,16,21H,3-4,12,14-15,17-19H2,1H3
• InChIKey: IVZTWSPNJYAMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1055503
• Log P: 4.371247
• 摩尔折射率: 118.6483 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4527146

Provided by Chembridge

• Log P: 4.4
• LOG S: -4.01
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0