4-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 817191
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(oc(cc1)C)c1c(CN2CC(N3CCOCC3)CCC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H28N2O2/c1-17-8-9-21(25-17)20-7-3-2-5-18(20)15-22-10-4-6-19(16-22)23-11-13-24-14-12-23/h2-3,5,7-9,19H,4,6,10-16H2,1H3
• InChIKey: UPMGESNVFQYLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)morpholine
• 别名: 4-{1-[2-(5-methyl-2-furyl)benzyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2245862
• LogD (pH = 7.4): 1.3342952
• Log P: 3.0873845
• 摩尔折射率: 101.5823 cm^3
• 极化性: 40.648785 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -1.63
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 4