(3R,5S)-5-(3-fluorophenoxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 826315
• 分子式: C32H33FN2O2
• 平均质量: 496.6150232
• 单一同位素质量: 496.25260653
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C32H33FN2O2/c33-30-11-6-12-31(19-30)37-23-26-18-29(32(36)34-16-15-24-7-2-1-3-8-24)22-35(21-26)20-25-13-14-27-9-4-5-10-28(27)17-25/h1-14,17,19,26,29H,15-16,18,20-23H2,(H,34,36)/t26-,29+/m0/s1
• InChIKey: PLYXZUKIKCZOSS-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(2-naphthylmethyl)-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.200427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7289488
• LogD (pH = 7.4): 4.2304397
• Log P: 6.00971
• 摩尔折射率: 146.1431 cm^3
• 极化性: 57.807472 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.76
• LOG S: -6.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9