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

• ChemBase编号: 591441
• 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)Cc2ccncc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C19H27N5O/c1-22(2)13-14-24-12-9-21-19(24)17-5-10-23(11-6-17)18(25)15-16-3-7-20-8-4-16/h3-4,7-9,12,17H,5-6,10-11,13-15H2,1-2H3
• InChIKey: KIKQUPHUMQSRLQ-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-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(pyridin-4-yl)ethanone
• 别名: N,N-dimethyl-2-{2-[1-(4-pyridinylacetyl)-4-piperidinyl]-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): -3.0591109
• LogD (pH = 7.4): -0.98253715
• Log P: 0.55034864
• 摩尔折射率: 98.9318 cm^3
• 极化性: 38.015724 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