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

• ChemBase编号: 319839
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)N1CCCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3O2/c26-22-8-10-23(11-9-22)27-24(30)20-16-21(25(31)29-13-4-5-14-29)18-28(17-20)15-12-19-6-2-1-3-7-19/h1-3,6-11,20-21H,4-5,12-18H2,(H,27,30)/t20-,21+/m1/s1
• InChIKey: KWTOHMQYEZBIFT-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.055821702
• LogD (pH = 7.4): 1.3609959
• Log P: 3.4341848
• 摩尔折射率: 121.3198 cm^3
• 极化性: 45.91266 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6