N-cyclopropyl-1-(3-phenoxypropanoyl)piperazine-2-carboxamide

• ChemBase编号: 520334
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCOc1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCOc1ccccc1)NC1CC1
• InChI: InChI=1S/C17H23N3O3/c21-16(8-11-23-14-4-2-1-3-5-14)20-10-9-18-12-15(20)17(22)19-13-6-7-13/h1-5,13,15,18H,6-12H2,(H,19,22)
• InChIKey: AVHJBKNORPSOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(3-phenoxypropanoyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(3-phenoxypropanoyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(3-phenoxypropanoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.060024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3655316
• LogD (pH = 7.4): 0.040613826
• Log P: 0.20728934
• 摩尔折射率: 85.4362 cm^3
• 极化性: 33.76137 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6