(3R,5S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 753811
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: [C@@H]1(C(=O)NCc2cc3c(OCO3)cc2)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O4/c27-24(26-12-16-4-7-22-23(9-16)30-15-29-22)20-8-17(11-25-13-20)14-28-21-6-5-18-2-1-3-19(18)10-21/h4-7,9-10,17,20,25H,1-3,8,11-15H2,(H,26,27)/t17-,20+/m0/s1
• InChIKey: GRPMDRKIIAUPQB-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.033279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.041381773
• LogD (pH = 7.4): 1.1431376
• Log P: 3.1122677
• 摩尔折射率: 113.4623 cm^3
• 极化性: 44.438877 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.29
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6