N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 491383
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CC2N(C(C)C)CCNC2=O)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)24-10-9-22-20(27)18(24)12-19(26)23-13-16-6-4-5-7-17(16)25-11-8-21-15(25)3/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: ZJTITNFWMICZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.21941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9284816
• LogD (pH = 7.4): 0.32672063
• Log P: 0.6411324
• 摩尔折射率: 114.2399 cm^3
• 极化性: 40.804478 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6