5-tert-butyl-4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 671582
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C21H35N3O3/c1-21(2,3)19-15(12-18(27-19)20(22)26)13-23-9-10-24(16-6-4-5-7-16)17(14-23)8-11-25/h12,16-17,25H,4-11,13-14H2,1-3H3,(H2,22,26)
• InChIKey: FXCUVTPPPRKWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2481346
• LogD (pH = 7.4): 0.37250116
• Log P: 1.9220332
• 摩尔折射率: 107.9046 cm^3
• 极化性: 41.634624 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.03
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7