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

• ChemBase编号: 433290
• 分子式: C25H26FN3O3S
• 平均质量: 467.5556432
• 单一同位素质量: 467.16789093
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2sccc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)NCc1cccs1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O3S/c26-20-5-7-21(8-6-20)28-25(32)19-12-18(24(31)27-13-23-2-1-11-33-23)15-29(16-19)14-17-3-9-22(30)10-4-17/h1-11,18-19,30H,12-16H2,(H,27,31)(H,28,32)/t18-,19+/m0/s1
• InChIKey: IIWIFBBXKHJBHM-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.57378
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7848251
• LogD (pH = 7.4): 2.4681592
• Log P: 3.5272882
• 摩尔折射率: 127.6105 cm^3
• 极化性: 48.22723 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 4.54
• LOG S: -4.73
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7