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

• ChemBase编号: 347920
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCO)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: OCCNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C25H31N3O4/c29-11-10-26-24(31)20-12-21(16-28(15-20)14-17-4-8-23(30)9-5-17)25(32)27-22-7-6-18-2-1-3-19(18)13-22/h4-9,13,20-21,29-30H,1-3,10-12,14-16H2,(H,26,31)(H,27,32)/t20-,21+/m0/s1
• InChIKey: DZHKCFQXRZEBAF-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.592249
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.73512167
• LogD (pH = 7.4): 0.9154523
• Log P: 2.0272958
• 摩尔折射率: 125.0651 cm^3
• 极化性: 47.40566 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 3.35
• LOG S: -3.36
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7