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

• ChemBase编号: 344502
• 分子式: C26H26F2N4O2
• 平均质量: 464.5070464
• 单一同位素质量: 464.20238253
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C26H26F2N4O2/c27-22-3-1-18(2-4-22)14-30-25(33)20-13-21(26(34)31-24-7-5-23(28)6-8-24)17-32(16-20)15-19-9-11-29-12-10-19/h1-12,20-21H,13-17H2,(H,30,33)(H,31,34)/t20-,21+/m0/s1
• InChIKey: VCQRUOHPJDEEHY-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18013364
• LogD (pH = 7.4): 1.9045947
• Log P: 3.1655526
• 摩尔折射率: 126.7992 cm^3
• 极化性: 47.724567 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 4.21
• LOG S: -4.77
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7