4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 751802
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CCN(CC2)CCCOC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-24-12-4-7-20-8-10-21(11-9-20)18(23)16-13-19-17(22)15-6-3-2-5-14(15)16/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22)
• InChIKey: JAKCNGNJOSCRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[4-(3-methoxypropyl)piperazin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5935436
• LogD (pH = 7.4): 0.0072277635
• Log P: 0.31583026
• 摩尔折射率: 93.0096 cm^3
• 极化性: 35.21863 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.91
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5