(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-(naphthalen-2-ylmethyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 348675
• 分子式: C35H37N3O3
• 平均质量: 547.68658
• 单一同位素质量: 547.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCOc1ccccc1
• InChI: InChI=1S/C35H37N3O3/c39-34(36-17-18-41-33-11-2-1-3-12-33)30-20-31(35(40)37-32-16-15-27-9-6-10-29(27)21-32)24-38(23-30)22-25-13-14-26-7-4-5-8-28(26)19-25/h1-5,7-8,11-16,19,21,30-31H,6,9-10,17-18,20,22-24H2,(H,36,39)(H,37,40)/t30-,31+/m0/s1
• InChIKey: OQXWCEYGVNMQCQ-IOWSJCHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-(naphthalen-2-ylmethyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-(naphthalen-2-ylmethyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-naphthylmethyl)-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.257315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6708887
• LogD (pH = 7.4): 4.0622835
• Log P: 6.0145597
• 摩尔折射率: 163.7943 cm^3
• 极化性: 64.00265 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 7.75
• LOG S: -7.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9