2-{2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 552268
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H21N5O3/c1-25-15-9-12(4-5-19-15)17(24)22-7-2-3-13(10-22)16-20-6-8-21(16)11-14(18)23/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H2,18,23)
• InChIKey: YSDBMNFEZNQYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2-methoxyisonicotinoyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.342667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81423277
• LogD (pH = 7.4): -0.20935357
• Log P: -0.18472682
• 摩尔折射率: 91.3908 cm^3
• 极化性: 34.62206 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.42
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5