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

• ChemBase编号: 854211
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC(C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C27H35N3O2/c1-19(2)15-28-26(31)23-13-24(18-30(17-23)16-20-7-4-3-5-8-20)27(32)29-25-12-11-21-9-6-10-22(21)14-25/h3-5,7-8,11-12,14,19,23-24H,6,9-10,13,15-18H2,1-2H3,(H,28,31)(H,29,32)/t23-,24+/m0/s1
• InChIKey: ZCJQVLSGYWDEET-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.872677 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.268493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3412409
• LogD (pH = 7.4): 2.837938
• Log P: 4.6253366
• 摩尔折射率: 130.5361 cm^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 5.8
• LOG S: -5.2