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

• ChemBase编号: 751937
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC3COCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C21H29F3N2O2/c22-21(23,24)19-3-1-2-17(12-19)13-25-20(27)5-4-16-6-9-26(10-7-16)14-18-8-11-28-15-18/h1-3,12,16,18H,4-11,13-15H2,(H,25,27)
• InChIKey: DQYPSVWCBQQAOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.113285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54121345
• LogD (pH = 7.4): 0.20180501
• Log P: 2.9342802
• 摩尔折射率: 103.445 cm^3
• 极化性: 39.09209 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: 2.69
• LOG S: -4.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7