(3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 398909
• 分子式: C22H36FN3O2
• 平均质量: 393.5385432
• 单一同位素质量: 393.27915563
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCCN(C)C)C
• InChI: InChI=1S/C22H36FN3O2/c1-17(2)13-26-14-18(16-28-21-8-5-7-20(23)12-21)11-19(15-26)22(27)24-9-6-10-25(3)4/h5,7-8,12,17-19H,6,9-11,13-16H2,1-4H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: OQMGYRXJFDGYHU-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.148777
• LogD (pH = 7.4): -1.6114863
• Log P: 2.605533
• 摩尔折射率: 112.3414 cm^3
• 极化性: 43.653835 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -3.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8