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

• ChemBase编号: 324088
• 分子式: C32H37N3O3
• 平均质量: 511.65448
• 单一同位素质量: 511.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(cc(c2)C)C)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C32H37N3O3/c1-21-12-22(2)14-24(13-21)17-33-31(37)27-15-28(20-35(19-27)18-23-6-10-30(36)11-7-23)32(38)34-29-9-8-25-4-3-5-26(25)16-29/h6-14,16,27-28,36H,3-5,15,17-20H2,1-2H3,(H,33,37)(H,34,38)/t27-,28+/m0/s1
• InChIKey: UAJLNCWLGBJILK-WUFINQPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.596381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.69532
• LogD (pH = 7.4): 4.338634
• Log P: 5.4605575
• 摩尔折射率: 153.4678 cm^3
• 极化性: 58.069748 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 6.51
• LOG S: -6.47
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7