(3R,5S)-N3-(4-fluorophenyl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 835735
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCC(C)C)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C17H24FN3O2/c1-11(2)8-20-16(22)12-7-13(10-19-9-12)17(23)21-15-5-3-14(18)4-6-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,20,22)(H,21,23)/t12-,13+/m0/s1
• InChIKey: NVAWMNCXECAHQU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.185977
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.382143
• LogD (pH = 7.4): 0.09405975
• Log P: 1.652832
• 摩尔折射率: 87.964 cm^3
• 极化性: 33.467613 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.86
• LOG S: -3.08
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4