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

• ChemBase编号: 677901
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2nc[nH]c2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C28H33N5O3/c34-26-8-4-19(5-9-26)15-33-16-22(27(35)30-11-10-25-14-29-18-31-25)12-23(17-33)28(36)32-24-7-6-20-2-1-3-21(20)13-24/h4-9,13-14,18,22-23,34H,1-3,10-12,15-17H2,(H,29,31)(H,30,35)(H,32,36)/t22-,23+/m0/s1
• InChIKey: DQXWXEYHKJYGIA-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.592529
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9096322
• LogD (pH = 7.4): 1.4780148
• Log P: 2.6404495
• 摩尔折射率: 140.5174 cm^3
• 极化性: 53.191143 Å^3
• 极化表面积: 110.35 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: 5
• 质子供体: 4
• Log P: 3.37
• LOG S: -4.71
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 8