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

• ChemBase编号: 818050
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)NC1CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H31N3O3/c30-24-10-4-17(5-11-24)14-29-15-20(25(31)27-22-8-9-22)12-21(16-29)26(32)28-23-7-6-18-2-1-3-19(18)13-23/h4-7,10-11,13,20-22,30H,1-3,8-9,12,14-16H2,(H,27,31)(H,28,32)/t20-,21+/m0/s1
• InChIKey: DLGRTFMXKNTXKB-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.583514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44584927
• LogD (pH = 7.4): 2.1118693
• Log P: 3.200487
• 摩尔折射率: 125.984 cm^3
• 极化性: 47.89426 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.03
• LOG S: -4.83
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6