[2-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine

• ChemBase编号: 359425
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C2CN(C(=O)c3oc(cc3)COC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)11-12-22-10-8-20-18(22)15-5-4-9-23(13-15)19(24)17-7-6-16(26-17)14-25-3/h6-8,10,15H,4-5,9,11-14H2,1-3H3
• InChIKey: BQYLSKLFNDSUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]dimethylamine
• 别名: 2-(2-{1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.684994
• LogD (pH = 7.4): -0.72952133
• Log P: 0.7997877
• 摩尔折射率: 100.7188 cm^3
• 极化性: 38.12422 Å^3
• 极化表面积: 63.74 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: 0.49
• LOG S: -2.25
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7