4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 316025
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C22H27N5O2/c1-25(2)12-13-26-11-9-23-20(26)16-6-5-10-27(15-16)22(29)19-14-24-21(28)18-8-4-3-7-17(18)19/h3-4,7-9,11,14,16H,5-6,10,12-13,15H2,1-2H3,(H,24,28)
• InChIKey: KGIBTVSTPVMCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-2H-isoquinolin-1-one
• 别名: 4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.583538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3565114
• LogD (pH = 7.4): -0.40104157
• Log P: 1.1282514
• 摩尔折射率: 113.0041 cm^3
• 极化性: 42.6888 Å^3
• 极化表面积: 70.47 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: 0.58
• LOG S: -2.56
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5