2-{2-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 654991
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H23N5O4/c1-26-15-4-3-13(17(21-15)27-2)18(25)22-8-5-12(6-9-22)16-20-7-10-23(16)11-14(19)24/h3-4,7,10,12H,5-6,8-9,11H2,1-2H3,(H2,19,24)
• InChIKey: IQVVHLBVXJKPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2,6-dimethoxypyridin-3-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.525351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5474453
• LogD (pH = 7.4): 0.070032224
• Log P: 0.096151985
• 摩尔折射率: 98.3215 cm^3
• 极化性: 37.174564 Å^3
• 极化表面积: 112.57 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 6