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

• ChemBase编号: 336926
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc(c1)Oc1ccccc1)NC1CC1
• InChI: InChI=1S/C21H23N3O3/c25-20(23-16-9-10-16)19-14-22-11-12-24(19)21(26)15-5-4-8-18(13-15)27-17-6-2-1-3-7-17/h1-8,13,16,19,22H,9-12,14H2,(H,23,25)
• InChIKey: JWNCETKWIDETPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.668067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2359772
• LogD (pH = 7.4): 1.641481
• Log P: 1.8078346
• 摩尔折射率: 101.686 cm^3
• 极化性: 39.4979 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5