1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methylpiperidin-3-amine

• ChemBase编号: 432235
• 分子式: C23H26FN3
• 平均质量: 363.4710432
• 单一同位素质量: 363.21107607
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2c3c(cncc3)ccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H26FN3/c1-26(15-19-8-4-7-18-14-25-12-11-22(18)19)21-9-5-13-27(17-21)16-20-6-2-3-10-23(20)24/h2-4,6-8,10-12,14,21H,5,9,13,15-17H2,1H3
• InChIKey: AYUHPTLTDIQSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methylpiperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methylpiperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-(5-isoquinolinylmethyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.421529
• LogD (pH = 7.4): 1.7164437
• Log P: 4.037831
• 摩尔折射率: 108.9533 cm^3
• 极化性: 43.289246 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.55
• LOG S: -2.24
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5