2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase编号: 572242
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccccc2)CCCC1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-21(25-17-23(9-4-5-10-23)19-6-2-1-3-7-19)14-20-22(28)24-11-12-26(20)15-18-8-13-29-16-18/h1-3,6-8,13,16,20H,4-5,9-12,14-15,17H2,(H,24,28)(H,25,27)
• InChIKey: UQNYMPRDHZPNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[(1-phenylcyclopentyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.84748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.731282
• LogD (pH = 7.4): 2.2885795
• Log P: 2.3032851
• 摩尔折射率: 110.8339 cm^3
• 极化性: 43.209538 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 3.72
• LOG S: -2.08
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7