(3R,5S)-N3-(4-fluorophenyl)-N5-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 789707
• 分子式: C24H29F2N3O2
• 平均质量: 429.5027664
• 单一同位素质量: 429.22278362
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(F)ccc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1cccc(c1)F)C
• InChI: InChI=1S/C24H29F2N3O2/c1-16(2)13-29-14-18(23(30)27-12-17-4-3-5-21(26)10-17)11-19(15-29)24(31)28-22-8-6-20(25)7-9-22/h3-10,16,18-19H,11-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,19+/m0/s1
• InChIKey: KZPMDRIDNLBOFQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4562955
• LogD (pH = 7.4): 1.4666107
• Log P: 3.903055
• 摩尔折射率: 118.0877 cm^3
• 极化性: 44.555397 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.47
• LOG S: -5.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6