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

• ChemBase编号: 688840
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(N1C(C=CC1)CCCC)C1(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: CCCCC1C=CCN1C(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O2/c1-3-4-6-18-7-5-16-23(18)20(24)21(12-14-22-15-13-21)25-19-10-8-17(2)9-11-19/h5,7-11,18,22H,3-4,6,12-16H2,1-2H3
• InChIKey: BUVBAMNVYXXWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31606108
• LogD (pH = 7.4): 1.326834
• Log P: 3.5032196
• 摩尔折射率: 101.9532 cm^3
• 极化性: 39.593994 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.44
• LOG S: -4.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6