(3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-1-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 476205
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)COc1cc(F)ccc1)CC(C)C
• Canonical SMILES: OCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)CC(C)C
• InChI: InChI=1S/C19H29FN2O3/c1-14(2)10-22-11-15(8-16(12-22)19(24)21-6-7-23)13-25-18-5-3-4-17(20)9-18/h3-5,9,14-16,23H,6-8,10-13H2,1-2H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: ASGLDUSNIMSXGP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-1-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-1-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.5936307
• LogD (pH = 7.4): -0.48753852
• Log P: 1.8368267
• 摩尔折射率: 95.7492 cm^3
• 极化性: 37.24622 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.880127
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 3.3
• LOG S: -2.96
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4