N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 427598
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)CC1C(=O)NCCN1CCCc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CCCc1ccccc1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C25H31N5O2/c1-19-22(30-15-7-6-12-23(30)27-19)18-28(2)24(31)17-21-25(32)26-13-16-29(21)14-8-11-20-9-4-3-5-10-20/h3-7,9-10,12,15,21H,8,11,13-14,16-18H2,1-2H3,(H,26,32)
• InChIKey: RHXVGCGEXFCJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.195543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81463903
• LogD (pH = 7.4): 1.2693236
• Log P: 1.5005741
• 摩尔折射率: 125.8961 cm^3
• 极化性: 48.038494 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.9
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 8