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

• ChemBase编号: 781565
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(N1CCCC1)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCC(N1CCCC1)(C)C
• InChI: InChI=1S/C20H31N5O2/c1-20(2,25-9-3-4-10-25)15-23-18(26)12-17-19(27)22-8-11-24(17)14-16-6-5-7-21-13-16/h5-7,13,17H,3-4,8-12,14-15H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: DUQAVMHOOZKEPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9660423
• LogD (pH = 7.4): -1.8677948
• Log P: -0.11455856
• 摩尔折射率: 105.1436 cm^3
• 极化性: 41.064705 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.19
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7