(3R,4R)-N-butyl-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase编号: 608059
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: N1(C(=O)NCCCC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCCCNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H30N2O3/c1-3-4-8-17-15(19)18-9-7-16(20,13(2)12-18)14-5-10-21-11-6-14/h13-14,20H,3-12H2,1-2H3,(H,17,19)/t13-,16+/m1/s1
• InChIKey: VUDFESZLGQDISD-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2516985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7740316
• LogD (pH = 7.4): 0.774032
• Log P: 0.77403206
• 摩尔折射率: 83.0301 cm^3
• 极化性: 32.412052 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4