(2-{2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 689809
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-27-19-17(8-5-9-22-19)20(26)25-11-6-7-16(15-25)18-21-10-12-24(18)14-13-23(2)3/h5,8-10,12,16H,4,6-7,11,13-15H2,1-3H3
• InChIKey: QKVDNGWSCRKSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(2-ethoxypyridin-3-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9651561
• LogD (pH = 7.4): -0.0096248295
• Log P: 1.5196849
• 摩尔折射率: 106.2517 cm^3
• 极化性: 40.3323 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.85
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7