3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 702614
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(c1n(ccc1)C)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C17H24N4O2/c1-19-8-4-6-15(19)17(22)21-9-3-5-14(13-21)16-18-7-10-20(16)11-12-23-2/h4,6-8,10,14H,3,5,9,11-13H2,1-2H3
• InChIKey: JWJXAXMPDLWUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.443102
• LogD (pH = 7.4): 1.0738837
• Log P: 1.1017045
• 摩尔折射率: 89.4407 cm^3
• 极化性: 33.669796 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.19
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5