2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 842943
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2n(ccn2)CCOC)CCC1)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-11-21-17(15(2)18(14)24)13-22-7-4-5-16(12-22)19-20-6-8-23(19)9-10-25-3/h6,8,11,16H,4-5,7,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: RVGOFFACVSZIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-({3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2827604
• LogD (pH = 7.4): 0.75687563
• Log P: 1.5356668
• 摩尔折射率: 100.3981 cm^3
• 极化性: 37.93573 Å^3
• 极化表面积: 59.39 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: 1.1
• LOG S: -1.64
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6