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

• ChemBase编号: 651010
• 分子式: C26H35FN2O4
• 平均质量: 458.5655032
• 单一同位素质量: 458.25808583
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCC(C)C
• InChI: InChI=1S/C26H35FN2O4/c1-18(2)13-28-26(30)21-10-20(17-33-23-7-5-6-22(27)12-23)15-29(16-21)14-19-8-9-24(31-3)25(11-19)32-4/h5-9,11-12,18,20-21H,10,13-17H2,1-4H3,(H,28,30)/t20-,21+/m0/s1
• InChIKey: CZGGYIQDUWSHQM-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.766579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1424375
• LogD (pH = 7.4): 2.9071991
• Log P: 3.9360592
• 摩尔折射率: 126.9959 cm^3
• 极化性: 49.397274 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -3.93
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7