(3R,4R)-4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase编号: 688175
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)NCc2c(C)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCc1ccccc1C
• InChI: InChI=1S/C20H30N2O3/c1-15-5-3-4-6-17(15)13-21-19(23)22-10-9-20(24,16(2)14-22)18-7-11-25-12-8-18/h3-6,16,18,24H,7-14H2,1-2H3,(H,21,23)/t16-,20+/m1/s1
• InChIKey: SGSPTYXLDLOUAK-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]-4-(oxan-4-yl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]-4-(oxan-4-yl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-4-hydroxy-3-methyl-N-(2-methylbenzyl)-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.237052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6880274
• LogD (pH = 7.4): 1.6880275
• Log P: 1.6880275
• 摩尔折射率: 98.8103 cm^3
• 极化性: 38.230064 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3