N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(isoquinolin-5-ylmethyl)piperidin-3-amine

• ChemBase编号: 638395
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1CN(CC(C1)Nc1ccc2c(c1)OCCO2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H25N3O2/c1-3-17-14-24-9-8-21(17)18(4-1)15-26-10-2-5-20(16-26)25-19-6-7-22-23(13-19)28-12-11-27-22/h1,3-4,6-9,13-14,20,25H,2,5,10-12,15-16H2
• InChIKey: LMNSCYQGANGAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(isoquinolin-5-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(isoquinolin-5-ylmethyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-isoquinolinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3412681
• LogD (pH = 7.4): 1.2384173
• Log P: 2.939643
• 摩尔折射率: 111.3454 cm^3
• 极化性: 43.85676 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.9
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4