4-(2,3-dihydro-1H-inden-2-yl)-N-(2-fluoropyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 856147
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CC1)Nc1c(nccc1)F
• Canonical SMILES: O=C(N1CCN(CC1)C1Cc2c(C1)cccc2)Nc1cccnc1F
• InChI: InChI=1S/C19H21FN4O/c20-18-17(6-3-7-21-18)22-19(25)24-10-8-23(9-11-24)16-12-14-4-1-2-5-15(14)13-16/h1-7,16H,8-13H2,(H,22,25)
• InChIKey: VJCMAMJFJDRNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-fluoropyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-fluoropyridin-3-yl)piperazine-1-carboxamide
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-fluoropyridin-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.70729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5829714
• LogD (pH = 7.4): 2.2321014
• Log P: 2.6036325
• 摩尔折射率: 96.8628 cm^3
• 极化性: 35.667294 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2