N-(2-methyl-1-oxo-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)acetamide

• ChemBase编号: 506138
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)C(NC(=O)C)(C)C)CCC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-15(26)23-20(2,3)19(27)25-11-6-7-16(13-25)18-22-10-12-24(18)14-17-8-4-5-9-21-17/h4-5,8-10,12,16H,6-7,11,13-14H2,1-3H3,(H,23,26)
• InChIKey: YFZSUWBWUUQWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-oxo-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)acetamide
• IUPAC传统名: N-(2-methyl-1-oxo-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-2-yl)acetamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.413668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18469505
• LogD (pH = 7.4): 0.5281225
• Log P: 0.5554637
• 摩尔折射率: 102.1379 cm^3
• 极化性: 39.554264 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5