N-cyclopropyl-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 647221
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)c2c(cco2)C)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1occc1C)NC1CC1
• InChI: InChI=1S/C14H19N3O3/c1-9-4-7-20-12(9)14(19)17-6-5-15-8-11(17)13(18)16-10-2-3-10/h4,7,10-11,15H,2-3,5-6,8H2,1H3,(H,16,18)
• InChIKey: NJNVKZBTQKROJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(3-methyl-2-furoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.688266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6905423
• LogD (pH = 7.4): -0.28510487
• Log P: -0.1187845
• 摩尔折射率: 72.8773 cm^3
• 极化性: 27.86703 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.19
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3