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

• ChemBase编号: 767821
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCCN2C(=O)CCC2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C23H30N4O4/c28-20-8-4-11-24(20)12-5-13-25-16-18(9-10-21(25)29)23(31)26-14-15-27(22(30)17-26)19-6-2-1-3-7-19/h1-3,6-7,18H,4-5,8-17H2
• InChIKey: YZVOIOZHKUKOIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302544
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75497544
• LogD (pH = 7.4): -0.7549752
• Log P: -0.7549752
• 摩尔折射率: 115.0169 cm^3
• 极化性: 44.31318 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: 1.97
• LOG S: -0.5
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6