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

• ChemBase编号: 747335
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: [C@@H]1(C(=O)NCc2ccc(cc2)OC)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O3/c1-26-19-7-5-15(6-8-19)12-24-21(25)17-9-16(11-23-13-17)14-27-20-4-2-3-18(22)10-20/h2-8,10,16-17,23H,9,11-14H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: SLVMQHPPQYDCLF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6793995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68727005
• LogD (pH = 7.4): 0.49724945
• Log P: 2.4663794
• 摩尔折射率: 101.4938 cm^3
• 极化性: 39.5134 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.89
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6