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

• ChemBase编号: 663680
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(cc2)OC)CN(C1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H37N3O3/c1-19(2)16-31-17-23(27(32)29-15-20-7-11-26(34-3)12-8-20)13-24(18-31)28(33)30-25-10-9-21-5-4-6-22(21)14-25/h7-12,14,19,23-24H,4-6,13,15-18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24+/m0/s1
• InChIKey: ZGZHDMAABZSLCI-BJKOFHAPSA-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-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-N'-(4-methoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.253799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.012208
• LogD (pH = 7.4): 1.9591678
• Log P: 4.4676657
• 摩尔折射率: 136.9993 cm^3
• 极化性: 52.38052 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.77
• LOG S: -5.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6