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

• ChemBase编号: 850710
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)COCC2OCCCC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)COCC1CCCCO1)C
• InChI: InChI=1S/C20H34N4O3/c1-22(2)12-13-24-11-8-21-20(24)17-6-9-23(10-7-17)19(25)16-26-15-18-5-3-4-14-27-18/h8,11,17-18H,3-7,9-10,12-16H2,1-2H3
• InChIKey: IETUOGVVOAULEV-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-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(oxan-2-ylmethoxy)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.819077
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8734183
• LogD (pH = 7.4): -0.9084842
• Log P: 0.62271744
• 摩尔折射率: 105.6759 cm^3
• 极化性: 41.042286 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.48
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8