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

• ChemBase编号: 651043
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C19H27N5O/c1-22(2)13-14-24-12-9-21-19(24)16-6-10-23(11-7-16)18(25)15-17-5-3-4-8-20-17/h3-5,8-9,12,16H,6-7,10-11,13-15H2,1-2H3
• InChIKey: PZWJLIIXQTUHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(pyridin-2-yl)ethanone
• 别名: N,N-dimethyl-2-{2-[1-(pyridin-2-ylacetyl)piperidin-4-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): -2.5871723
• LogD (pH = 7.4): -0.5953572
• Log P: 0.936199
• 摩尔折射率: 98.5598 cm^3
• 极化性: 38.01663 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: 0.24
• LOG S: -1.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6