1-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}isoquinoline

• ChemBase编号: 836455
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(N2CCN(CC(N3CCOCC3)(C)C)CC2)c2c(ccn1)cccc2
• Canonical SMILES: CC(N1CCOCC1)(CN1CCN(CC1)c1nccc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O/c1-21(2,25-13-15-26-16-14-25)17-23-9-11-24(12-10-23)20-19-6-4-3-5-18(19)7-8-22-20/h3-8H,9-17H2,1-2H3
• InChIKey: GWMOPKWJRXCBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}isoquinoline
• IUPAC传统名: 1-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}isoquinoline
• 别名: 1-[4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-1-yl]isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5700425
• LogD (pH = 7.4): 1.5598353
• Log P: 2.791967
• 摩尔折射率: 107.2941 cm^3
• 极化性: 42.505 Å^3
• 极化表面积: 31.84 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: 0
• Log P: 1.93
• LOG S: -2.43
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4