1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 816763
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: c1(oc(cc1)C)c1c(CN2CC(N3CCCC3)CCC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H28N2O/c1-17-10-11-21(24-17)20-9-3-2-7-18(20)15-22-12-6-8-19(16-22)23-13-4-5-14-23/h2-3,7,9-11,19H,4-6,8,12-16H2,1H3
• InChIKey: RCQJXHPZMKQYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[2-(5-methyl-2-furyl)benzyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.26302838
• LogD (pH = 7.4): 1.0234796
• Log P: 3.7116823
• 摩尔折射率: 100.0488 cm^3
• 极化性: 39.99874 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.95
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4