N-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-2-carboxamide

• ChemBase编号: 765511
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4/c1-24-15-6-3-12(9-16(15)25-2)10-17(22)21-8-7-19-11-14(21)18(23)20-13-4-5-13/h3,6,9,13-14,19H,4-5,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: GERHOOIPSCYKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(3,4-dimethoxyphenyl)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.778063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6004361
• LogD (pH = 7.4): -0.19430037
• Log P: -0.027629683
• 摩尔折射率: 92.423 cm^3
• 极化性: 36.293743 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6