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

• ChemBase编号: 684970
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-16-15-22(12-10-20(16,24)18-8-13-25-14-9-18)19(23)21-11-7-17-5-3-2-4-6-17/h2-6,16,18,24H,7-15H2,1H3,(H,21,23)/t16-,20+/m1/s1
• InChIKey: DBMOYFBOIQGJBD-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2468195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4632671
• LogD (pH = 7.4): 1.4632673
• Log P: 1.4632673
• 摩尔折射率: 98.5241 cm^3
• 极化性: 38.308674 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: 2.48
• LOG S: -3.84
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4