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

• ChemBase编号: 743740
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H25N3O4/c1-25-18-7-3-2-6-17(18)20-19(24)22-10-9-21(15(13-22)8-11-23)14-16-5-4-12-26-16/h2-7,12,15,23H,8-11,13-14H2,1H3,(H,20,24)
• InChIKey: CQGXXXMZTALWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.873549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.125453
• LogD (pH = 7.4): 1.1687614
• Log P: 1.2285557
• 摩尔折射率: 99.7358 cm^3
• 极化性: 37.806046 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: 0.88
• LOG S: -2.57
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 6