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

• ChemBase编号: 618490
• 分子式: C27H27F2N3O3
• 平均质量: 479.5183864
• 单一同位素质量: 479.20204818
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C27H27F2N3O3/c28-22-5-1-18(2-6-22)14-30-26(34)20-13-21(27(35)31-24-9-7-23(29)8-10-24)17-32(16-20)15-19-3-11-25(33)12-4-19/h1-12,20-21,33H,13-17H2,(H,30,34)(H,31,35)/t20-,21+/m0/s1
• InChIKey: ZKAKMKPSKZZIHQ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.585719
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.97578
• LogD (pH = 7.4): 2.637879
• Log P: 3.7326388
• 摩尔折射率: 130.937 cm^3
• 极化性: 49.23071 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: 5.04
• LOG S: -4.95
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7