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

• ChemBase编号: 535848
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2sccc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NCc1cccs1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C25H33N3O2S/c1-17(2)14-28-15-20(24(29)26-13-23-7-4-10-31-23)11-21(16-28)25(30)27-22-9-8-18-5-3-6-19(18)12-22/h4,7-10,12,17,20-21H,3,5-6,11,13-16H2,1-2H3,(H,26,29)(H,27,30)/t20-,21+/m0/s1
• InChIKey: JUBADGMRFYHUKS-LEWJYISDSA-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-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-N'-(2-thienylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.250355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0910966
• LogD (pH = 7.4): 2.0989773
• Log P: 4.538218
• 摩尔折射率: 127.426 cm^3
• 极化性: 48.512474 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.59
• LOG S: -5.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6