2-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 786940
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C17H23N5O/c1-13-3-2-4-15(20-13)11-21-8-5-14(6-9-21)17-19-7-10-22(17)12-16(18)23/h2-4,7,10,14H,5-6,8-9,11-12H2,1H3,(H2,18,23)
• InChIKey: FRHPHLLWQXKJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.828976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.631369
• LogD (pH = 7.4): -0.45784548
• Log P: 0.07882586
• 摩尔折射率: 88.5083 cm^3
• 极化性: 34.26001 Å^3
• 极化表面积: 77.04 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: -0.45
• LOG S: -1.11
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5