[2-(2-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine

• ChemBase编号: 360505
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C2CN(C(=O)c3nc(COC)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)12-13-24-11-9-21-19(24)16-6-5-10-25(14-16)20(26)18-8-4-7-17(22-18)15-27-3/h4,7-9,11,16H,5-6,10,12-15H2,1-3H3
• InChIKey: DCTOLYWAEGBOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]dimethylamine
• 别名: 2-[2-(1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.36
• LOG S: -2.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.4155927
• LogD (pH = 7.4): -0.46011934
• Log P: 1.0691897
• 摩尔折射率: 105.3993 cm^3
• 极化性: 40.342117 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
• 质子受体: 5
• 质子供体: 0