4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 404450
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H28N2O2/c1-2-3-6-17-7-4-11-21(17)19(22)16-9-12-20(13-10-16)15-18-8-5-14-23-18/h4-5,7-8,14,16-17H,2-3,6,9-13,15H2,1H3
• InChIKey: HKBVWZVBXIXLPO-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-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-1-(furan-2-ylmethyl)piperidine
• 别名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20314471
• LogD (pH = 7.4): 1.9769211
• Log P: 2.872335
• 摩尔折射率: 93.4835 cm^3
• 极化性: 35.848232 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.44
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6