2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]acetamide

• ChemBase编号: 355409
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CN2CCCC2)CCCCC1)C(C)C
• Canonical SMILES: O=C(NC1(CCCCC1)CN1CCCC1)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C20H36N4O2/c1-16(2)24-13-10-21-19(26)17(24)14-18(25)22-20(8-4-3-5-9-20)15-23-11-6-7-12-23/h16-17H,3-15H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: DVQAJYUNXCGENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[1-(1-pyrrolidinylmethyl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.361684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5742867
• LogD (pH = 7.4): -0.9725995
• Log P: 1.1779113
• 摩尔折射率: 103.7021 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6