N-{[6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 857831
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2ncc(CNC(=O)C)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccc(cn1)CNC(=O)C)C
• InChI: InChI=1S/C21H32N6O/c1-17(28)23-15-18-5-6-20(24-16-18)26-12-7-19(8-13-26)21-22-9-14-27(21)11-4-10-25(2)3/h5-6,9,14,16,19H,4,7-8,10-13,15H2,1-3H3,(H,23,28)
• InChIKey: OTORVWATQTVITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.474218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0458865
• LogD (pH = 7.4): -1.4202535
• Log P: 0.979267
• 摩尔折射率: 113.5333 cm^3
• 极化性: 42.760994 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.21
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8