2-(azepan-1-yl)-1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 466533
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(C2CN(C(=O)CN3CCCCCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C21H37N5O/c1-23(2)11-8-15-25-16-10-22-21(25)19-9-7-14-26(17-19)20(27)18-24-12-5-3-4-6-13-24/h10,16,19H,3-9,11-15,17-18H2,1-2H3
• InChIKey: RMGFCDJLCPRGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: (3-{2-[1-(azepan-1-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.3672433
• LogD (pH = 7.4): -1.8958077
• Log P: 1.3359817
• 摩尔折射率: 111.2502 cm^3
• 极化性: 43.013294 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7