N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 656543
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C(=O)(N(Cc1cc(F)ccc1)C(COC)C)CC1CCN(CC1)C
• Canonical SMILES: COCC(N(C(=O)CC1CCN(CC1)C)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H29FN2O2/c1-15(14-24-3)22(13-17-5-4-6-18(20)11-17)19(23)12-16-7-9-21(2)10-8-16/h4-6,11,15-16H,7-10,12-14H2,1-3H3
• InChIKey: ROYJFKCAJNDAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-(3-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7467563
• LogD (pH = 7.4): 0.93477637
• Log P: 2.3290658
• 摩尔折射率: 94.852 cm^3
• 极化性: 36.61855 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.61
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7