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

• ChemBase编号: 508839
• 分子式: C35H38N2O2
• 平均质量: 518.68842
• 单一同位素质量: 518.29332847
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc2c(c1)cccc2)NCCc1ccccc1
• InChI: InChI=1S/C35H38N2O2/c38-35(36-18-17-26-7-2-1-3-8-26)33-20-28(25-39-34-16-15-30-11-6-12-32(30)21-34)23-37(24-33)22-27-13-14-29-9-4-5-10-31(29)19-27/h1-5,7-10,13-16,19,21,28,33H,6,11-12,17-18,20,22-25H2,(H,36,38)/t28-,33+/m0/s1
• InChIKey: OWMKXXYJYLARCJ-QPQHGXMVSA-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-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-naphthylmethyl)-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.756182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5618486
• LogD (pH = 7.4): 5.012893
• Log P: 6.8746934
• 摩尔折射率: 158.8079 cm^3
• 极化性: 62.87276 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 7.49
• LOG S: -7.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9