(1R,2R)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 706493
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-24-10-12-25(13-11-24)20-17(8-5-9-22-20)15-23-21(26)19-14-18(19)16-6-3-2-4-7-16/h2-9,18-19H,10-15H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: LSODJWKCGGMQRP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.52986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45494598
• LogD (pH = 7.4): 2.1412683
• Log P: 2.4504287
• 摩尔折射率: 104.6533 cm^3
• 极化性: 39.85733 Å^3
• 极化表面积: 48.47 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: 1.3
• LOG S: -3.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5