1-cyclopentyl-4-{6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 490123
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCCN2C(=O)CCC2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H34N4O4/c27-19-7-3-10-23(19)11-4-12-24-15-17(8-9-20(24)28)22(30)25-13-14-26(21(29)16-25)18-5-1-2-6-18/h17-18H,1-16H2
• InChIKey: IPBAYQKOBLOMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carbonyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-({6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.43002
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0582321
• LogD (pH = 7.4): -1.0582317
• Log P: -1.0582317
• 摩尔折射率: 111.6525 cm^3
• 极化性: 43.23419 Å^3
• 极化表面积: 81.24 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: 0
• Log P: 1.37
• LOG S: 0.16
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6