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

• ChemBase编号: 437032
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)CC(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O3/c1-17(2)14-29-15-19(24(30)27-13-18-6-4-5-7-23(18)32-3)12-20(16-29)25(31)28-22-10-8-21(26)9-11-22/h4-11,17,19-20H,12-16H2,1-3H3,(H,27,30)(H,28,31)/t19-,20+/m0/s1
• InChIKey: WIXWRFQYGPSSIU-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.164718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15742397
• LogD (pH = 7.4): 1.177676
• Log P: 3.6026819
• 摩尔折射率: 124.3345 cm^3
• 极化性: 47.397697 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.16
• LOG S: -4.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6