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

• ChemBase编号: 776478
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C2CN(C(=O)Cc3cnccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-22(2)11-12-23-10-8-21-19(23)17-6-4-9-24(15-17)18(25)13-16-5-3-7-20-14-16/h3,5,7-8,10,14,17H,4,6,9,11-13,15H2,1-2H3
• InChIKey: VHCOOEFAVWLRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: N,N-dimethyl-2-{2-[1-(pyridin-3-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8595614
• LogD (pH = 7.4): -0.8242001
• Log P: 0.70625615
• 摩尔折射率: 98.7778 cm^3
• 极化性: 38.015842 Å^3
• 极化表面积: 54.26 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: 0.29
• LOG S: -1.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6