N-[3-(1H-indol-1-yl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 706052
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ccc2c1cccc2)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c29-22(25-10-4-12-27-13-8-19-6-1-2-7-20(19)27)15-21-23(30)26-11-14-28(21)17-18-5-3-9-24-16-18/h1-3,5-9,13,16,21H,4,10-12,14-15,17H2,(H,25,29)(H,26,30)
• InChIKey: VSVJVEJZDGHXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-1-yl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[3-(indol-1-yl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[3-(1H-indol-1-yl)propyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.981692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35960683
• LogD (pH = 7.4): 0.93250614
• Log P: 0.94796646
• 摩尔折射率: 115.4641 cm^3
• 极化性: 45.85826 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.4
• LOG S: -2.67
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8