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

• ChemBase编号: 603631
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: C(c1c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N2O2/c22-21(23,24)19-6-2-1-4-17(19)15-26-11-9-16(10-12-26)7-8-20(27)25-14-18-5-3-13-28-18/h1-2,4,6,16,18H,3,5,7-15H2,(H,25,27)
• InChIKey: DOWOGONVGODDBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7251625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6379085
• LogD (pH = 7.4): 2.410787
• Log P: 3.3340943
• 摩尔折射率: 103.106 cm^3
• 极化性: 39.092125 Å^3
• 极化表面积: 41.57 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: 3.65
• LOG S: -4.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7