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

• ChemBase编号: 398347
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(cc(c2)C)C)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C28H31FN4O2/c1-19-11-20(2)13-22(12-19)15-31-27(34)23-14-24(28(35)32-26-5-3-25(29)4-6-26)18-33(17-23)16-21-7-9-30-10-8-21/h3-13,23-24H,14-18H2,1-2H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
• InChIKey: JPHDMQADTKPCNN-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0633833
• LogD (pH = 7.4): 2.7875333
• Log P: 4.0496936
• 摩尔折射率: 136.6652 cm^3
• 极化性: 51.568207 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: 5.06
• LOG S: -5.48
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7