(3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 367574
• 分子式: C27H36FN3O3
• 平均质量: 469.5914432
• 单一同位素质量: 469.27407025
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C27H36FN3O3/c28-25-8-4-9-26(17-25)34-21-23-16-24(20-31(19-23)18-22-6-2-1-3-7-22)27(32)29-10-5-11-30-12-14-33-15-13-30/h1-4,6-9,17,23-24H,5,10-16,18-21H2,(H,29,32)/t23-,24+/m0/s1
• InChIKey: WWNNBVPJPQKJRZ-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-[(3-fluorophenoxy)methyl]-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.182329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8517162
• LogD (pH = 7.4): 1.1036489
• Log P: 2.8672025
• 摩尔折射率: 132.2843 cm^3
• 极化性: 51.369133 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -3.15
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10