N-cyclopentyl-4-oxo-4-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}butanamide

• ChemBase编号: 485866
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C(=O)(N1CCCC1)CN1CCN(C(=O)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H32N4O3/c24-17(20-16-5-1-2-6-16)7-8-18(25)23-13-11-21(12-14-23)15-19(26)22-9-3-4-10-22/h16H,1-15H2,(H,20,24)
• InChIKey: ZYRLHRHQURJZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}butanamide
• 别名: N-cyclopentyl-4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.810068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1304996
• LogD (pH = 7.4): -0.6275989
• Log P: -0.61532825
• 摩尔折射率: 99.576 cm^3
• 极化性: 38.719208 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.78
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6