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

• ChemBase编号: 655681
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H34N2O3/c32-13-12-30-29(33)27-15-22(20-34-28-11-10-24-6-3-7-26(24)16-28)18-31(19-27)17-21-8-9-23-4-1-2-5-25(23)14-21/h1-2,4-5,8-11,14,16,22,27,32H,3,6-7,12-13,15,17-20H2,(H,30,33)/t22-,27+/m0/s1
• InChIKey: NAWIEPXTWNMACH-WXVAWEFUSA-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-hydroxyethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-hydroxyethyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.273297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85861236
• LogD (pH = 7.4): 2.3096573
• Log P: 4.171457
• 摩尔折射率: 135.7326 cm^3
• 极化性: 53.81813 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: 5.06
• LOG S: -5.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8