(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 423589
• 分子式: C31H35N3O4
• 平均质量: 513.6273
• 单一同位素质量: 513.26275662
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCOc1ccccc1
• InChI: InChI=1S/C31H35N3O4/c35-28-13-9-22(10-14-28)19-34-20-25(30(36)32-15-16-38-29-7-2-1-3-8-29)17-26(21-34)31(37)33-27-12-11-23-5-4-6-24(23)18-27/h1-3,7-14,18,25-26,35H,4-6,15-17,19-21H2,(H,32,36)(H,33,37)/t25-,26+/m0/s1
• InChIKey: MTDXTMIWKIPXIA-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.59225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5990299
• LogD (pH = 7.4): 3.249604
• Log P: 4.361448
• 摩尔折射率: 149.325 cm^3
• 极化性: 57.054707 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.91
• LOG S: -5.45
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9