2-[2-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 558694
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN(Cc2cnccc2)C)CC1)CC(=O)N
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nccn1CC(=O)N)Cc1cccnc1
• InChI: InChI=1S/C19H26N6O2/c1-23(12-15-3-2-6-21-11-15)14-18(27)24-8-4-16(5-9-24)19-22-7-10-25(19)13-17(20)26/h2-3,6-7,10-11,16H,4-5,8-9,12-14H2,1H3,(H2,20,26)
• InChIKey: GLIQFDCQMWWLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9167304
• LogD (pH = 7.4): -1.1267507
• Log P: -1.0156233
• 摩尔折射率: 102.1392 cm^3
• 极化性: 39.319542 Å^3
• 极化表面积: 97.35 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: 1
• Log P: -0.86
• LOG S: -1.18
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 7