N-(pyridin-3-ylmethyl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 557475
• 分子式: C22H26F3N3O
• 平均质量: 405.4565496
• 单一同位素质量: 405.20279713
• SMILES: C(c1c(CN2CCC(CCC(=O)NCc3cnccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O/c23-22(24,25)20-6-2-1-5-19(20)16-28-12-9-17(10-13-28)7-8-21(29)27-15-18-4-3-11-26-14-18/h1-6,11,14,17H,7-10,12-13,15-16H2,(H,27,29)
• InChIKey: MYYGPYCEKSSIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-pyridinylmethyl)-3-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.357758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6535811
• LogD (pH = 7.4): 2.497985
• Log P: 3.422306
• 摩尔折射率: 107.307 cm^3
• 极化性: 40.406437 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7