(3R,5S)-N-butyl-5-(3-fluorophenoxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 566147
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C23H30FN3O2/c1-2-3-9-26-23(28)20-12-19(17-29-22-6-4-5-21(24)13-22)15-27(16-20)14-18-7-10-25-11-8-18/h4-8,10-11,13,19-20H,2-3,9,12,14-17H2,1H3,(H,26,28)/t19-,20+/m0/s1
• InChIKey: UWTPIXNCMOYNFD-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23534103
• LogD (pH = 7.4): 1.9890927
• Log P: 3.113325
• 摩尔折射率: 112.042 cm^3
• 极化性: 43.454433 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.58
• LOG S: -4.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7