N-[4-(4-butyl-3-oxopiperazine-1-carbonyl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 583302
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-3-11-22-12-13-23(14-18(22)24)20(26)16-7-9-17(10-8-16)21-19(25)15-5-4-6-15/h7-10,15H,2-6,11-14H2,1H3,(H,21,25)
• InChIKey: QSFVUJQGTNEAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-butyl-3-oxopiperazine-1-carbonyl)phenyl]cyclobutanecarboxamide
• IUPAC传统名: N-[4-(4-butyl-3-oxopiperazine-1-carbonyl)phenyl]cyclobutanecarboxamide
• 别名: N-{4-[(4-butyl-3-oxopiperazin-1-yl)carbonyl]phenyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.453857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0040803
• LogD (pH = 7.4): 2.00408
• Log P: 2.0040803
• 摩尔折射率: 101.3978 cm^3
• 极化性: 38.061947 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: 3.27
• LOG S: -4.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6