N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide

• ChemBase编号: 463165
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C(c1c(F)cccc1)(CC(=O)NCC1(N(C)C)CCOCC1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C23H29FN2O2/c1-26(2)23(12-14-28-15-13-23)17-25-22(27)16-20(18-8-4-3-5-9-18)19-10-6-7-11-21(19)24/h3-11,20H,12-17H2,1-2H3,(H,25,27)
• InChIKey: IWGXHQYJWOLCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.26569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31143364
• LogD (pH = 7.4): 1.2291725
• Log P: 2.9394205
• 摩尔折射率: 109.9297 cm^3
• 极化性: 42.523033 Å^3
• 极化表面积: 41.57 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: 2.96
• LOG S: -4.53
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7