2-(2,3-dihydro-1H-isoindol-2-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 632937
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CN2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CN1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N5O/c1-24(2)13-14-27-12-9-23-22(27)18-7-10-26(11-8-18)21(28)17-25-15-19-5-3-4-6-20(19)16-25/h3-6,9,12,18H,7-8,10-11,13-17H2,1-2H3
• InChIKey: CNMCICJYXOMKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: (2-{2-[1-(1,3-dihydro-2H-isoindol-2-ylacetyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3043795
• LogD (pH = 7.4): -0.29095057
• Log P: 1.3008802
• 摩尔折射率: 112.963 cm^3
• 极化性: 43.39537 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.37
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6