N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 778633
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(oc(cc1)CO)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H25FN2O3/c21-18-5-1-2-6-19(18)22-20(25)10-7-15-4-3-11-23(12-15)13-16-8-9-17(14-24)26-16/h1-2,5-6,8-9,15,24H,3-4,7,10-14H2,(H,22,25)
• InChIKey: KBTWQXIBHAMNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.966879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2508333
• LogD (pH = 7.4): 1.5193967
• Log P: 2.4887788
• 摩尔折射率: 99.6597 cm^3
• 极化性: 37.488556 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.75
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7