(3R,5S)-N-butyl-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 472846
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H31FN2O3/c1-2-3-11-26-24(29)20-12-19(17-30-23-6-4-5-21(25)13-23)15-27(16-20)14-18-7-9-22(28)10-8-18/h4-10,13,19-20,28H,2-3,11-12,14-17H2,1H3,(H,26,29)/t19-,20+/m0/s1
• InChIKey: OSTKRBHOUUXUJR-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5600395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0171943
• LogD (pH = 7.4): 2.7249632
• Log P: 3.734052
• 摩尔折射率: 116.1798 cm^3
• 极化性: 44.958973 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 4.41
• LOG S: -4.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7