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

• ChemBase编号: 589334
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCc2ccccc2)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCc1ccccc1
• InChI: InChI=1S/C21H24FN3O2/c22-18-6-8-19(9-7-18)25-21(27)17-12-16(13-23-14-17)20(26)24-11-10-15-4-2-1-3-5-15/h1-9,16-17,23H,10-14H2,(H,24,26)(H,25,27)/t16-,17+/m0/s1
• InChIKey: ATMYNWJZCLVSIN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.5
• LOG S: -4.28
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 103.5874 cm^3
• 极化性: 39.355827 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.184827
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6133119
• LogD (pH = 7.4): 0.8628909
• Log P: 2.4216633