(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 627720
• 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)NCc2ccc(cc2)OC)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C35H37N3O3/c1-41-33-15-10-24(11-16-33)20-36-34(39)30-18-31(35(40)37-32-14-13-27-7-4-8-29(27)19-32)23-38(22-30)21-25-9-12-26-5-2-3-6-28(26)17-25/h2-3,5-6,9-17,19,30-31H,4,7-8,18,20-23H2,1H3,(H,36,39)(H,37,40)/t30-,31+/m0/s1
• InChIKey: CBAVBQDSOXZIBD-IOWSJCHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-methoxybenzyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• 摩尔折射率: 164.3179 cm^3
• 极化性: 63.997776 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.250487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5859628
• LogD (pH = 7.4): 3.9603045
• Log P: 5.937312

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 7.27
• LOG S: -6.55