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

• ChemBase编号: 767886
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: [C@@H]1(C(=O)NCc2cc(c(cc2)OC)OC)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: COc1cc(CNC(=O)[C@H]2CNC[C@H](C2)COc2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C22H27FN2O4/c1-27-20-7-6-15(9-21(20)28-2)12-25-22(26)17-8-16(11-24-13-17)14-29-19-5-3-4-18(23)10-19/h3-7,9-10,16-17,24H,8,11-14H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: WEKCKJQQRVGBSB-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8449413
• LogD (pH = 7.4): 0.33957824
• Log P: 2.3087082
• 摩尔折射率: 107.957 cm^3
• 极化性: 42.04767 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.83
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6