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

• ChemBase编号: 581120
• 分子式: C26H28FN3O2S
• 平均质量: 465.5828232
• 单一同位素质量: 465.18862637
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2sccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCc1cccs1)Nc1ccc(cc1)F
• InChI: InChI=1S/C26H28FN3O2S/c27-22-8-10-23(11-9-22)29-26(32)21-15-20(25(31)28-16-24-7-4-14-33-24)17-30(18-21)13-12-19-5-2-1-3-6-19/h1-11,14,20-21H,12-13,15-18H2,(H,28,31)(H,29,32)/t20-,21+/m0/s1
• InChIKey: KZJBIJOUFNNAGY-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0841725
• LogD (pH = 7.4): 2.4431539
• Log P: 4.4420657
• 摩尔折射率: 130.3846 cm^3
• 极化性: 49.36738 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 5.53
• LOG S: -5.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8