(3-{2-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 634456
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(C2CN(c3c4c(ccn3)cccc4)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccc2c1cccc2)C
• InChI: InChI=1S/C22H29N5/c1-25(2)13-6-15-26-16-12-24-21(26)19-8-5-14-27(17-19)22-20-9-4-3-7-18(20)10-11-23-22/h3-4,7,9-12,16,19H,5-6,8,13-15,17H2,1-2H3
• InChIKey: BLOMYRPYDFMMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(isoquinolin-1-yl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-[2-(1-isoquinolin-1-ylpiperidin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2330594
• LogD (pH = 7.4): 0.7446113
• Log P: 3.1800363
• 摩尔折射率: 111.9123 cm^3
• 极化性: 43.588764 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.08
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6