4-cyclopentyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 761406
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: C1(CC(=O)N2CCN(Cc3sccc3)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccs1)C1CCCC1
• InChI: InChI=1S/C20H30N4O2S/c25-19(23-11-9-22(10-12-23)15-17-6-3-13-27-17)14-18-20(26)21-7-8-24(18)16-4-1-2-5-16/h3,6,13,16,18H,1-2,4-5,7-12,14-15H2,(H,21,26)
• InChIKey: URIKMFUYYSFCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.255816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0938644
• LogD (pH = 7.4): 0.8623821
• Log P: 1.3198991
• 摩尔折射率: 106.9333 cm^3
• 极化性: 41.741676 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -0.68
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5