N-[(2-fluorophenyl)methyl]-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 710360
• 分子式: C21H23F4N3O
• 平均质量: 409.4204328
• 单一同位素质量: 409.17772525
• SMILES: C(c1cnc(N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H23F4N3O/c22-18-6-2-1-5-16(18)12-27-20(29)10-7-15-4-3-11-28(14-15)19-9-8-17(13-26-19)21(23,24)25/h1-2,5-6,8-9,13,15H,3-4,7,10-12,14H2,(H,27,29)
• InChIKey: SLFMILOSCVRBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.739275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2115407
• LogD (pH = 7.4): 4.40097
• Log P: 4.404066
• 摩尔折射率: 103.6458 cm^3
• 极化性: 37.98291 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6