2-(2-{1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 833635
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2c(=O)cccc2C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H25N5O3/c1-14-3-2-4-18(27)24(14)11-7-17(26)22-9-5-15(6-10-22)19-21-8-12-23(19)13-16(20)25/h2-4,8,12,15H,5-7,9-11,13H2,1H3,(H2,20,25)
• InChIKey: OEPSJRFGHSINIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6765645
• LogD (pH = 7.4): -1.0590899
• Log P: -1.0329701
• 摩尔折射率: 103.1559 cm^3
• 极化性: 38.331825 Å^3
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.41
• 极化表面积: 103.22 Å^2
• 可自由旋转的化学键: 6