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

• ChemBase编号: 480491
• 分子式: C23H29FN4O3
• 平均质量: 428.4997632
• 单一同位素质量: 428.22236903
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCOC)CN(C1)Cc1ccncc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O3/c1-31-12-2-9-26-22(29)18-13-19(23(30)27-21-5-3-20(24)4-6-21)16-28(15-18)14-17-7-10-25-11-8-17/h3-8,10-11,18-19H,2,9,12-16H2,1H3,(H,26,29)(H,27,30)/t18-,19+/m0/s1
• InChIKey: CIZGBKZQBQYFLL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.162289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6613729
• LogD (pH = 7.4): 0.06738383
• Log P: 1.3113618
• 摩尔折射率: 117.8791 cm^3
• 极化性: 44.695293 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.32
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8