(2S,3R)-3-hydroxy-2-[(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]butanamide

• ChemBase编号: 365226
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N([C@H](C(=O)N)[C@H](O)C)C(=O)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C23H36N4O3/c1-16-5-3-4-6-19(16)15-26-11-9-20(10-12-26)27-13-7-18(8-14-27)23(30)25-21(17(2)28)22(24)29/h3-6,17-18,20-21,28H,7-15H2,1-2H3,(H2,24,29)(H,25,30)/t17-,21+/m1/s1
• InChIKey: MTLYKYABFVHLCI-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-[(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-[(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]butanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.411016
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.759582
• LogD (pH = 7.4): -2.2743657
• Log P: 0.5541842
• 摩尔折射率: 118.557 cm^3
• 极化性: 46.188705 Å^3
• 极化表面积: 98.9 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: 3
• Log P: 1.53
• LOG S: -3.54
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 7