(3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 783430
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C24H31FN2O3/c1-17(2)12-26-24(29)20-10-19(16-30-23-5-3-4-21(25)11-23)14-27(15-20)13-18-6-8-22(28)9-7-18/h3-9,11,17,19-20,28H,10,12-16H2,1-2H3,(H,26,29)/t19-,20+/m0/s1
• InChIKey: AUTOBCAOKNGENR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(4-hydroxybenzyl)-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.5600395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9375984
• LogD (pH = 7.4): 2.6453674
• Log P: 3.654456
• 摩尔折射率: 116.0504 cm^3
• 极化性: 44.958973 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.28
• LOG S: -4.29
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7