3-{[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 741558
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(ccn1)C)CN(CCC(=O)N1CC(CCC1)C)CCC
• Canonical SMILES: CCCN(Cc1nccn1C)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C17H30N4O/c1-4-9-20(14-16-18-8-12-19(16)3)11-7-17(22)21-10-5-6-15(2)13-21/h8,12,15H,4-7,9-11,13-14H2,1-3H3
• InChIKey: NXQOYRWHYBLFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(1-methylimidazol-2-yl)methyl](propyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methylpiperidin-1-yl)-3-oxo-N-propylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48092085
• LogD (pH = 7.4): 1.1039677
• Log P: 1.54309
• 摩尔折射率: 90.065 cm^3
• 极化性: 34.846542 Å^3
• 极化表面积: 41.37 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: 2.14
• LOG S: -3.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7