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

• ChemBase编号: 645736
• 分子式: C31H36N2O3
• 平均质量: 484.62914
• 单一同位素质量: 484.27259302
• SMILES: [C@H]1(C(=O)NCc2c(OC)cccc2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C31H36N2O3/c1-35-30-13-6-5-10-27(30)18-32-31(34)28-16-24(20-33(21-28)19-23-8-3-2-4-9-23)22-36-29-15-14-25-11-7-12-26(25)17-29/h2-6,8-10,13-15,17,24,28H,7,11-12,16,18-22H2,1H3,(H,32,34)/t24-,28+/m0/s1
• InChIKey: VBYZDSYZQCXEKF-RBJSKKJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1963878
• LogD (pH = 7.4): 3.746816
• Log P: 5.4388843
• 摩尔折射率: 144.0659 cm^3
• 极化性: 55.94811 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 15.413483
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 6.06
• LOG S: -5.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4