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

• ChemBase编号: 708077
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: [C@H]1(C(=O)N2CCCC2)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)N1CCCC1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN3O2/c1-15(2)12-24-13-16(20(26)23-19-7-5-18(22)6-8-19)11-17(14-24)21(27)25-9-3-4-10-25/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,23,26)/t16-,17+/m1/s1
• InChIKey: YVOIIGWYDLJALS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(4-fluorophenyl)-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(4-fluorophenyl)-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-isobutyl-5-(1-pyrrolidinylcarbonyl)-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): -0.7804124
• LogD (pH = 7.4): 0.23650894
• Log P: 2.6653535
• 摩尔折射率: 105.6964 cm^3
• 极化性: 40.09111 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: 4.38
• LOG S: -3.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4