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

• ChemBase编号: 376545
• 分子式: C31H38N2O3
• 平均质量: 486.64502
• 单一同位素质量: 486.28824309
• SMILES: [C@H]1(C(=O)NCCCOC)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H38N2O3/c1-35-15-5-14-32-31(34)29-17-24(22-36-30-13-12-26-8-4-9-28(26)18-30)20-33(21-29)19-23-10-11-25-6-2-3-7-27(25)16-23/h2-3,6-7,10-13,16,18,24,29H,4-5,8-9,14-15,17,19-22H2,1H3,(H,32,34)/t24-,29+/m0/s1
• InChIKey: FEDIOANPLMEVBO-PWUYWRBVSA-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-(3-methoxypropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(3-methoxypropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(3-methoxypropyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.71793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5616984
• LogD (pH = 7.4): 3.012743
• Log P: 4.874543
• 摩尔折射率: 145.3492 cm^3
• 极化性: 57.58475 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.94
• LOG S: -5.94
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9