(3R,5S)-N-(4-fluorophenyl)-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 704841
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCCC1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN3O2/c1-16(2)13-25-14-17(21(27)24-20-8-6-19(23)7-9-20)12-18(15-25)22(28)26-10-4-3-5-11-26/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,24,27)/t17-,18+/m1/s1
• InChIKey: JIIGFMBSGRKDRK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(4-fluorophenyl)-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(4-fluorophenyl)-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-isobutyl-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.22197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33584392
• LogD (pH = 7.4): 0.6810776
• Log P: 3.1099222
• 摩尔折射率: 110.2974 cm^3
• 极化性: 41.928726 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4