(3R,5S)-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 413463
• 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)NCCCOC)CN(C1)CCc1ccccc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O3/c1-32-15-5-13-27-24(30)20-16-21(25(31)28-23-10-8-22(26)9-11-23)18-29(17-20)14-12-19-6-3-2-4-7-19/h2-4,6-11,20-21H,5,12-18H2,1H3,(H,27,30)(H,28,31)/t20-,21+/m0/s1
• InChIKey: GRNBSWUXDHPEBJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-(3-methoxypropyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.190337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5526347
• LogD (pH = 7.4): 0.77479047
• Log P: 2.8176954
• 摩尔折射率: 124.791 cm^3
• 极化性: 47.341 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.6
• LOG S: -4.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9