4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1-cyclobutanecarbonylpiperidine

• ChemBase编号: 317576
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCC3)CC2)C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H30N2O2/c1-2-3-8-17-9-5-12-21(17)19(23)16-10-13-20(14-11-16)18(22)15-6-4-7-15/h5,9,15-17H,2-4,6-8,10-14H2,1H3
• InChIKey: SNBPABNKAQTCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1-cyclobutanecarbonylpiperidine
• IUPAC传统名: 4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-1-cyclobutanecarbonylpiperidine
• 别名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1-(cyclobutylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5388727
• LogD (pH = 7.4): 2.5388744
• Log P: 2.5388744
• 摩尔折射率: 92.7514 cm^3
• 极化性: 35.711803 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.0
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5