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

• ChemBase编号: 408036
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)([C@@H]1C[C@H](COc2cc3c(cc2)CCC3)CNC1)NC1CCCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NC1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c25-22(24-20-7-2-1-3-8-20)19-11-16(13-23-14-19)15-26-21-10-9-17-5-4-6-18(17)12-21/h9-10,12,16,19-20,23H,1-8,11,13-15H2,(H,24,25)/t16-,19+/m0/s1
• InChIKey: MEPBFEWGQHGSIT-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.628448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41018185
• LogD (pH = 7.4): 1.5947009
• Log P: 3.5638318
• 摩尔折射率: 104.097 cm^3
• 极化性: 40.865 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.32
• LOG S: -4.75
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5