(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 333195
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H26FN3O2/c24-20-7-4-15(5-8-20)12-26-22(28)18-10-19(14-25-13-18)23(29)27-21-9-6-16-2-1-3-17(16)11-21/h4-9,11,18-19,25H,1-3,10,12-14H2,(H,26,28)(H,27,29)/t18-,19+/m0/s1
• InChIKey: IEKSCDUYJVKBLG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluorobenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.15023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.105715565
• LogD (pH = 7.4): 1.581923
• Log P: 3.1406875
• 摩尔折射率: 111.7136 cm^3
• 极化性: 42.152378 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 3.99
• LOG S: -5.01
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5