1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 533120
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C22H30N4O4S/c27-19-5-1-8-23(19)9-3-10-26-16-17(6-7-20(26)28)21(29)24-11-13-25(14-12-24)22(30)18-4-2-15-31-18/h2,4,15,17H,1,3,5-14,16H2
• InChIKey: UDEVSUHTBWDFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51873225
• LogD (pH = 7.4): -0.5187318
• Log P: -0.5187318
• 摩尔折射率: 117.3898 cm^3
• 极化性: 44.681488 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: 0.46
• LOG S: -0.6
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6