N-[1-(hydroxymethyl)cyclopentyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 419003
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CO)CCCC1)Cc1ccc(cc1)C
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-15-4-6-16(7-5-15)13-23-11-10-21-19(26)17(23)12-18(25)22-20(14-24)8-2-3-9-20/h4-7,17,24H,2-3,8-14H2,1H3,(H,21,26)(H,22,25)
• InChIKey: IBYHWCNVSNATJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.898575
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10882712
• LogD (pH = 7.4): 1.0393938
• Log P: 1.0833101
• 摩尔折射率: 100.3197 cm^3
• 极化性: 39.140602 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.28
• LOG S: -3.37
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6