N-(2-chlorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 699896
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(oc(cc1)CO)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN2O3/c21-18-3-1-2-4-19(18)22-20(25)8-5-15-9-11-23(12-10-15)13-16-6-7-17(14-24)26-16/h1-4,6-7,15,24H,5,8-14H2,(H,22,25)
• InChIKey: IFWUIERFJPCXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-chlorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2-chlorophenyl)-3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.693451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.011754406
• LogD (pH = 7.4): 1.7376679
• Log P: 2.872168
• 摩尔折射率: 104.3251 cm^3
• 极化性: 39.699547 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: 2.41
• LOG S: -4.03
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7