(3R,4R)-N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-hydroxy-1-methylpiperidine-3-carboxamide

• ChemBase编号: 504125
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: [C@@H]1(C(=O)NCCOCc2ccc(Cl)cc2)CN(CC[C@H]1O)C
• Canonical SMILES: O[C@@H]1CCN(C[C@H]1C(=O)NCCOCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H23ClN2O3/c1-19-8-6-15(20)14(10-19)16(21)18-7-9-22-11-12-2-4-13(17)5-3-12/h2-5,14-15,20H,6-11H2,1H3,(H,18,21)/t14-,15-/m1/s1
• InChIKey: OLWWZVYNMUALGB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-hydroxy-1-methylpiperidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-hydroxy-1-methylpiperidine-3-carboxamide
• 别名: (3R*,4R*)-N-{2-[(4-chlorobenzyl)oxy]ethyl}-4-hydroxy-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.4434185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1628358
• LogD (pH = 7.4): -0.43900937
• Log P: 0.8138582
• 摩尔折射率: 86.8677 cm^3
• 极化性: 33.945396 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.13
• LOG S: -2.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6