(3R,5S)-N-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 496306
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)N1CCCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4O2/c24-20-3-5-21(6-4-20)26-22(29)18-13-19(23(30)28-11-1-2-12-28)16-27(15-18)14-17-7-9-25-10-8-17/h3-10,18-19H,1-2,11-16H2,(H,26,29)/t18-,19+/m1/s1
• InChIKey: URLAGPJERAETEY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.221928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0659198
• LogD (pH = 7.4): 0.655985
• Log P: 1.9278511
• 摩尔折射率: 114.4079 cm^3
• 极化性: 43.2604 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5