(3R,5S)-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 848312
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCOC)CN(C1)CC(C)C
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O3/c1-15(2)12-25-13-16(20(26)23-9-4-10-28-3)11-17(14-25)21(27)24-19-7-5-18(22)6-8-19/h5-8,15-17H,4,9-14H2,1-3H3,(H,23,26)(H,24,27)/t16-,17+/m0/s1
• InChIKey: PIVNQZZISVKFKY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-isobutyl-N'-(3-methoxypropyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.192823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3977628
• LogD (pH = 7.4): -0.3865592
• Log P: 2.0488641
• 摩尔折射率: 109.1676 cm^3
• 极化性: 41.526093 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -3.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7