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

• ChemBase编号: 645212
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCCOC)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: COCCCNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H29N3O3/c1-26-9-3-8-22-19(24)16-10-17(13-21-12-16)20(25)23-18-7-6-14-4-2-5-15(14)11-18/h6-7,11,16-17,21H,2-5,8-10,12-13H2,1H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1
• InChIKey: ZQELKQQZKLENBI-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-(3-methoxypropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(3-methoxypropyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.262536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7484784
• LogD (pH = 7.4): -0.27227566
• Log P: 1.2864968
• 摩尔折射率: 102.7935 cm^3
• 极化性: 39.1251 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.57
• LOG S: -3.5
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6