1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 467597
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1ncc[nH]1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O/c1-21(11-14-4-2-6-18-10-14)13-16(23)22-9-3-5-15(12-22)17-19-7-8-20-17/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3,(H,19,20)
• InChIKey: CMUHEAGEDSVMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7679518
• LogD (pH = 7.4): 0.11783584
• Log P: 0.24556732
• 摩尔折射率: 89.1817 cm^3
• 极化性: 34.41379 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.72
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5