N-cyclopropyl-1-[5-(hydroxymethyl)furan-2-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 445813
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1(C(=O)c2oc(cc2)CO)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C14H19N3O4/c18-8-10-3-4-12(21-10)14(20)17-6-5-15-7-11(17)13(19)16-9-1-2-9/h3-4,9,11,15,18H,1-2,5-8H2,(H,16,19)
• InChIKey: RTBWBSJMPUJXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[5-(hydroxymethyl)furan-2-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[5-(hydroxymethyl)furan-2-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[5-(hydroxymethyl)-2-furoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.589015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0513124
• LogD (pH = 7.4): -1.6458752
• Log P: -1.4795545
• 摩尔折射率: 74.5295 cm^3
• 极化性: 28.605047 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.04
• LOG S: -0.91
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 4