(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 618030
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: [C@@H]1(C(=O)NCCN2CCOCC2)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NCCN1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c26-22(24-6-7-25-8-10-27-11-9-25)20-12-17(14-23-15-20)16-28-21-5-4-18-2-1-3-19(18)13-21/h4-5,13,17,20,23H,1-3,6-12,14-16H2,(H,24,26)/t17-,20+/m0/s1
• InChIKey: FKHOKOJQXLFNJC-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(4-morpholinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.600438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2904902
• LogD (pH = 7.4): -0.42595038
• Log P: 1.5647053
• 摩尔折射率: 110.1764 cm^3
• 极化性: 43.081436 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.31
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7