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

• ChemBase编号: 724990
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2c(c(=O)c(c[nH]2)C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-8-21-15(13(2)17(12)25)10-22-6-3-4-14(9-22)18-20-5-7-23(18)11-16(19)24/h5,7-8,14H,3-4,6,9-11H2,1-2H3,(H2,19,24)(H,21,25)
• InChIKey: PJZQRJZCCHECNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 97.2614 cm^3
• 极化性: 36.700302 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.833736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5763795
• LogD (pH = 7.4): -0.53967935
• Log P: 0.253683

Provided by Chembridge

• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.83