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

• ChemBase编号: 654799
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(C(=O)N(C(C)C)CCCC)C1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-5-6-12-24(16(2)3)20(25)14-19-21(26)22-11-13-23(19)15-18-9-7-17(4)8-10-18/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)
• InChIKey: ZTCZRUVDRGADQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.579624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8020178
• LogD (pH = 7.4): 2.767558
• Log P: 2.8158996
• 摩尔折射率: 105.6623 cm^3
• 极化性: 41.087563 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8