(3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 553193
• 分子式: C26H34FN3O4
• 平均质量: 471.5642632
• 单一同位素质量: 471.2533348
• SMILES: [C@H]1(C(=O)NCCN2CCOCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc(cc1)O)NCCN1CCOCC1
• InChI: InChI=1S/C26H34FN3O4/c27-23-2-1-3-25(15-23)34-19-21-14-22(26(32)28-8-9-29-10-12-33-13-11-29)18-30(17-21)16-20-4-6-24(31)7-5-20/h1-7,15,21-22,31H,8-14,16-19H2,(H,28,32)/t21-,22+/m0/s1
• InChIKey: BJDAOCHHNHZISK-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(4-hydroxybenzyl)-N-[2-(4-morpholinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.560192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2081004
• LogD (pH = 7.4): 1.1796968
• Log P: 2.2097497
• 摩尔折射率: 129.3998 cm^3
• 极化性: 50.146828 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.81
• LOG S: -2.57
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9