N-(2-fluoro-4-methoxyphenyl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 675632
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1c(cc(cc1)OC)F
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1ccc(cc1F)OC
• InChI: InChI=1S/C19H24FN3O4/c1-26-16-2-3-18(17(20)10-16)21-19(25)23-7-6-22(15(12-23)4-8-24)11-14-5-9-27-13-14/h2-3,5,9-10,13,15,24H,4,6-8,11-12H2,1H3,(H,21,25)
• InChIKey: BSRXEPVFMSDKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methoxyphenyl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methoxyphenyl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-(2-fluoro-4-methoxyphenyl)-4-(3-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.629717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39696178
• LogD (pH = 7.4): 1.397966
• Log P: 1.4512565
• 摩尔折射率: 100.0747 cm^3
• 极化性: 37.522747 Å^3
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.67
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 6