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

• ChemBase编号: 633423
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(CCC1)CCC)Cc1ncccc1
• Canonical SMILES: CCCC1(CCC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-2-7-20(8-5-9-20)15-23-18(25)13-17-19(26)22-11-12-24(17)14-16-6-3-4-10-21-16/h3-4,6,10,17H,2,5,7-9,11-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: OSIGDOBYJHDYIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.15152
• LogD (pH = 7.4): 1.3346894
• Log P: 1.3376038
• 摩尔折射率: 100.1474 cm^3
• 极化性: 39.53759 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.27
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8