2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 530866
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCCOC(C)C
• InChI: InChI=1S/C19H35N3O3/c1-15(2)25-12-6-9-20-18(23)13-17-19(24)21-10-11-22(17)14-16-7-4-3-5-8-16/h15-17H,3-14H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: AWRNWLWWKFSVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(3-isopropoxypropyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(3-isopropoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.289591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0611984
• LogD (pH = 7.4): 0.6547926
• Log P: 1.1576976
• 摩尔折射率: 98.8921 cm^3
• 极化性: 38.909702 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8