1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one

• ChemBase编号: 458520
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C2CN(C(=O)CCc3n(ccc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1cccn1C
• InChI: InChI=1S/C19H28N4O2/c1-21-10-4-6-17(21)7-8-18(24)23-11-3-5-16(15-23)19-20-9-12-22(19)13-14-25-2/h4,6,9-10,12,16H,3,5,7-8,11,13-15H2,1-2H3
• InChIKey: VAOJIVFZBIXXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(1-methylpyrrol-2-yl)propan-1-one
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71192634
• LogD (pH = 7.4): 1.34271
• Log P: 1.3705311
• 摩尔折射率: 98.2471 cm^3
• 极化性: 37.55476 Å^3
• 极化表面积: 52.29 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 7