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

• ChemBase编号: 476218
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NC1CCC1
• InChI: InChI=1S/C16H22N4O2/c21-15(19-13-4-1-5-13)9-14-16(22)18-7-8-20(14)11-12-3-2-6-17-10-12/h2-3,6,10,13-14H,1,4-5,7-9,11H2,(H,18,22)(H,19,21)
• InChIKey: VMZWDJWAXJPOFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8611596
• LogD (pH = 7.4): -0.33902472
• Log P: -0.32601905
• 摩尔折射率: 82.3387 cm^3
• 极化性: 32.180946 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -0.58
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5