N-[1-(methoxymethyl)cyclopentyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 710423
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)CC1N(CCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C21H31N3O3/c1-27-16-21(10-5-6-11-21)23-19(25)15-18-20(26)22-12-14-24(18)13-9-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,22,26)(H,23,25)
• InChIKey: VSPQQAMTJCFKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.061801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2453364
• LogD (pH = 7.4): 1.4168361
• Log P: 1.5016764
• 摩尔折射率: 104.7847 cm^3
• 极化性: 41.055252 Å^3
• 极化表面积: 70.67 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: 0.83
• LOG S: -2.63
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8