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

• ChemBase编号: 543924
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)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)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H37N3O3/c1-17(2)14-27-15-20(23(28)25-10-5-11-30-3)12-21(16-27)24(29)26-22-9-8-18-6-4-7-19(18)13-22/h8-9,13,17,20-21H,4-7,10-12,14-16H2,1-3H3,(H,25,28)(H,26,29)/t20-,21+/m0/s1
• InChIKey: VSRKFXBOFTVKIJ-LEWJYISDSA-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)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(3-methoxypropyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-N'-(3-methoxypropyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.268613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5387598
• LogD (pH = 7.4): 0.4301451
• Log P: 2.913848
• 摩尔折射率: 121.8324 cm^3
• 极化性: 46.486153 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: 4.58
• LOG S: -4.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7