(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 787704
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCC(C)C)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CC(CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C20H29N3O2/c1-13(2)10-22-19(24)16-8-17(12-21-11-16)20(25)23-18-7-6-14-4-3-5-15(14)9-18/h6-7,9,13,16-17,21H,3-5,8,10-12H2,1-2H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1
• InChIKey: JJLQFNWHBOEWIM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.266735
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.51715946
• LogD (pH = 7.4): 0.9590433
• Log P: 2.5178156
• 摩尔折射率: 100.6288 cm^3
• 极化性: 38.42675 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: 3.47
• LOG S: -3.95
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4