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

• ChemBase编号: 673422
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C27H36N2O3/c1-19(2)14-28-27(31)24-12-21(16-29(17-24)15-20-6-9-25(30)10-7-20)18-32-26-11-8-22-4-3-5-23(22)13-26/h6-11,13,19,21,24,30H,3-5,12,14-18H2,1-2H3,(H,28,31)/t21-,24+/m0/s1
• InChIKey: WGEYMXPSCUCWIO-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(4-hydroxybenzyl)-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.57404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7469193
• LogD (pH = 7.4): 3.4298086
• Log P: 4.489753
• 摩尔折射率: 128.7152 cm^3
• 极化性: 49.95145 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.01
• LOG S: -5.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7