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

• ChemBase编号: 495322
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCOc2ccccc2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCOc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-23(26-11-12-30-22-7-2-1-3-8-22)19-13-20(16-25-15-19)24(29)27-21-10-9-17-5-4-6-18(17)14-21/h1-3,7-10,14,19-20,25H,4-6,11-13,15-16H2,(H,26,28)(H,27,29)/t19-,20+/m0/s1
• InChIKey: XDIOVZZKYBFPHG-VQTJNVASSA-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-phenoxyethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.250849
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.11741283
• LogD (pH = 7.4): 1.3587902
• Log P: 2.917562
• 摩尔折射率: 117.4368 cm^3
• 极化性: 45.016094 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: 4.24
• LOG S: -4.76
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7