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

• ChemBase编号: 693171
• 分子式: C31H37N3O3
• 平均质量: 499.64378
• 单一同位素质量: 499.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCOC)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H37N3O3/c1-37-15-5-14-32-30(35)27-17-28(31(36)33-29-13-12-24-8-4-9-26(24)18-29)21-34(20-27)19-22-10-11-23-6-2-3-7-25(23)16-22/h2-3,6-7,10-13,16,18,27-28H,4-5,8-9,14-15,17,19-21H2,1H3,(H,32,35)(H,33,36)/t27-,28+/m0/s1
• InChIKey: AKMGEBGGCLVENB-WUFINQPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.265744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.039823
• LogD (pH = 7.4): 2.431218
• Log P: 4.3834944
• 摩尔折射率: 149.151 cm^3
• 极化性: 58.08405 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.07
• LOG S: -5.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8