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

• ChemBase编号: 611364
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2sccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCc1cccs1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H33N3O2S/c33-28(30-18-27-10-5-15-35-27)24-16-25(20-32(19-24)14-13-21-6-2-1-3-7-21)29(34)31-26-12-11-22-8-4-9-23(22)17-26/h1-3,5-7,10-12,15,17,24-25H,4,8-9,13-14,16,18-20H2,(H,30,33)(H,31,34)/t24-,25+/m0/s1
• InChIKey: LAJPUKGGNNXPAP-LOSJGSFVSA-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-phenylethyl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-N'-(2-thienylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.248103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9356982
• LogD (pH = 7.4): 3.2603815
• Log P: 5.3070493
• 摩尔折射率: 143.0494 cm^3
• 极化性: 54.348766 Å^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 6.14
• LOG S: -6.76