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

• ChemBase编号: 711405
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(cc2)C)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C28H37N3O2/c1-19(2)16-31-17-24(27(32)29-15-21-9-7-20(3)8-10-21)13-25(18-31)28(33)30-26-12-11-22-5-4-6-23(22)14-26/h7-12,14,19,24-25H,4-6,13,15-18H2,1-3H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
• InChIKey: UKEYITRDYXWYJM-LOSJGSFVSA-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-methylphenyl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-N'-(4-methylbenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.264322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.683544
• LogD (pH = 7.4): 2.6324282
• Log P: 5.138758
• 摩尔折射率: 135.5773 cm^3
• 极化性: 51.638233 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.44
• LOG S: -6.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6