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

• ChemBase编号: 464556
• 分子式: C22H29F3N2O3
• 平均质量: 426.4724696
• 单一同位素质量: 426.21302746
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)C3CCOCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C22H29F3N2O3/c23-22(24,25)19-3-1-2-17(14-19)15-26-20(28)5-4-16-6-10-27(11-7-16)21(29)18-8-12-30-13-9-18/h1-3,14,16,18H,4-13,15H2,(H,26,28)
• InChIKey: PIVXEHYQKNOEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(oxane-4-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(oxane-4-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.985054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5634046
• LogD (pH = 7.4): 2.5634053
• Log P: 2.5634055
• 摩尔折射率: 107.8732 cm^3
• 极化性: 40.688618 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6