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

• ChemBase编号: 374272
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-15-20(9-4-5-10-20)22-18(25)14-17-19(26)21-11-13-23(17)12-8-16-6-2-1-3-7-16/h1-3,6-7,17,24H,4-5,8-15H2,(H,21,26)(H,22,25)
• InChIKey: CTQDCEIDNYTQLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.39779013
• LogD (pH = 7.4): 0.7737089
• Log P: 0.85854995
• 摩尔折射率: 100.0335 cm^3
• 极化性: 39.143642 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7