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

• ChemBase编号: 586859
• 分子式: C32H37N3O2
• 平均质量: 495.65508
• 单一同位素质量: 495.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(cc(c2)C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H](C2)C(=O)Nc2ccc3c(c2)CCC3)cc(c1)C
• InChI: InChI=1S/C32H37N3O2/c1-22-13-23(2)15-25(14-22)18-33-31(36)28-16-29(21-35(20-28)19-24-7-4-3-5-8-24)32(37)34-30-12-11-26-9-6-10-27(26)17-30/h3-5,7-8,11-15,17,28-29H,6,9-10,16,18-21H2,1-2H3,(H,33,36)(H,34,37)/t28-,29+/m0/s1
• InChIKey: XWZSYXLYKBSSDR-URLMMPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.262794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.840486
• LogD (pH = 7.4): 4.3256392
• Log P: 6.1323495
• 摩尔折射率: 151.4869 cm^3
• 极化性: 57.48519 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 7.17
• LOG S: -6.88
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7