(1R,2R)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 853936
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCNC(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H25N3O/c1-19-9-11-20(12-10-19)8-7-18-17(21)16-13-15(16)14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,18,21)/t15-,16+/m0/s1
• InChIKey: RHUXJRUSGMCKPM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-[2-(4-methyl-1-piperazinyl)ethyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.01853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3992841
• LogD (pH = 7.4): 0.37489223
• Log P: 1.2597711
• 摩尔折射率: 85.4746 cm^3
• 极化性: 33.397434 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5