2-(azepan-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 586846
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CN2CCCCCC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-22(2)15-16-25-14-9-21-20(25)18-7-12-24(13-8-18)19(26)17-23-10-5-3-4-6-11-23/h9,14,18H,3-8,10-13,15-17H2,1-2H3
• InChIKey: KSWQQSXXTFDROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: (2-{2-[1-(1-azepanylacetyl)-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): -5.1896644
• LogD (pH = 7.4): -1.4626665
• Log P: 1.1201146
• 摩尔折射率: 106.5388 cm^3
• 极化性: 41.170876 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: 1.84
• LOG S: -3.41
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6