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

• ChemBase编号: 501870
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c1(oc(cc1)C)c1c(CN2CC(N3CCCCC3)C2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H26N2O/c1-16-9-10-20(23-16)19-8-4-3-7-17(19)13-21-14-18(15-21)22-11-5-2-6-12-22/h3-4,7-10,18H,2,5-6,11-15H2,1H3
• InChIKey: OWAXEROSPBRNQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.50477713
• LogD (pH = 7.4): 2.1882722
• Log P: 3.5789287
• 摩尔折射率: 95.1398 cm^3
• 极化性: 38.15182 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: 3.38
• LOG S: -3.34
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4