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

• ChemBase编号: 762261
• 分子式: C28H33FN2O2
• 平均质量: 448.5722232
• 单一同位素质量: 448.25260653
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H33FN2O2/c1-2-3-13-30-28(32)25-15-22(20-33-27-10-6-9-26(29)16-27)18-31(19-25)17-21-11-12-23-7-4-5-8-24(23)14-21/h4-12,14,16,22,25H,2-3,13,15,17-20H2,1H3,(H,30,32)/t22-,25+/m0/s1
• InChIKey: QRHFXSGCVAZHLM-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 15.211804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0397136
• LogD (pH = 7.4): 3.5412045
• Log P: 5.3204746
• 摩尔折射率: 130.6491 cm^3
• 极化性: 51.87479 Å^3
• 极化表面积: 41.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 6.25
• LOG S: -5.83
• 极化表面积: 41.57 Å^2