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

• ChemBase编号: 392921
• 分子式: C29H39N3O5
• 平均质量: 509.63706
• 单一同位素质量: 509.28897136
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCOC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H39N3O5/c1-35-13-5-12-30-28(33)23-15-24(29(34)31-25-10-9-21-6-4-7-22(21)16-25)19-32(18-23)17-20-8-11-26(36-2)27(14-20)37-3/h8-11,14,16,23-24H,4-7,12-13,15,17-19H2,1-3H3,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: HSWLUGAJKASCQM-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14567275
• LogD (pH = 7.4): 1.88297
• Log P: 3.0786753
• 摩尔折射率: 145.6272 cm^3
• 极化性: 55.594334 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.55
• LOG S: -4.09
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8