5-butyl-4-(1H-pyrrole-2-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one

• ChemBase编号: 449674
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CN(C(=O)c2[nH]ccc2)C(C1)CCCC)c1c2c(ccc1)CCCC2
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1ccc[nH]1)c1cccc2c1CCCC2
• InChI: InChI=1S/C23H29N3O2/c1-2-3-10-18-15-26(21-13-6-9-17-8-4-5-11-19(17)21)22(27)16-25(18)23(28)20-12-7-14-24-20/h6-7,9,12-14,18,24H,2-5,8,10-11,15-16H2,1H3
• InChIKey: DNHUHKHVXVNDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(1H-pyrrole-2-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(1H-pyrrole-2-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one
• 别名: 5-butyl-4-(1H-pyrrol-2-ylcarbonyl)-1-(5,6,7,8-tetrahydro-1-naphthalenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.627781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.156439
• LogD (pH = 7.4): 4.1564384
• Log P: 4.156439
• 摩尔折射率: 110.7019 cm^3
• 极化性: 42.147865 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5