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

• ChemBase编号: 671959
• 分子式: C27H29FN4O2
• 平均质量: 460.5431632
• 单一同位素质量: 460.22745441
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCc1ccccc1
• InChI: InChI=1S/C27H29FN4O2/c28-24-6-8-25(9-7-24)31-27(34)23-16-22(18-32(19-23)17-21-10-13-29-14-11-21)26(33)30-15-12-20-4-2-1-3-5-20/h1-11,13-14,22-23H,12,15-19H2,(H,30,33)(H,31,34)/t22-,23+/m0/s1
• InChIKey: IAYNOFKDQSLDCD-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.170883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33877727
• LogD (pH = 7.4): 2.067534
• Log P: 3.3115118
• 摩尔折射率: 131.3378 cm^3
• 极化性: 49.883553 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 4.33
• LOG S: -4.93
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8