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

• ChemBase编号: 783005
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCOc1ccccc1)C
• InChI: InChI=1S/C28H37N3O3/c1-20(2)17-31-18-23(27(32)29-13-14-34-26-9-4-3-5-10-26)15-24(19-31)28(33)30-25-12-11-21-7-6-8-22(21)16-25/h3-5,9-12,16,20,23-24H,6-8,13-15,17-19H2,1-2H3,(H,29,32)(H,30,33)/t23-,24+/m0/s1
• InChIKey: DKOKDLQRQKVHJW-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.260163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0923057
• LogD (pH = 7.4): 2.0612109
• Log P: 4.5449133
• 摩尔折射率: 136.4757 cm^3
• 极化性: 52.38528 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: 6.34
• LOG S: -5.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8