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

• ChemBase编号: 363268
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCC2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-6-8-17(9-7-16)14-23-12-13-24(15-21(23)27)20(26)11-10-19(25)22-18-4-2-3-5-18/h6-9,18H,2-5,10-15H2,1H3,(H,22,25)
• InChIKey: WBLQUJRDEAQSKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1981242
• LogD (pH = 7.4): 1.1981243
• Log P: 1.1981243
• 摩尔折射率: 103.6697 cm^3
• 极化性: 40.04887 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6