N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methoxy-N,3-dimethylbenzamide

• ChemBase编号: 626796
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O2/c1-16-13-17(10-11-21(16)27-3)22(26)24(2)19-8-6-12-25(15-19)14-18-7-4-5-9-20(18)23/h4-5,7,9-11,13,19H,6,8,12,14-15H2,1-3H3
• InChIKey: FENFKTYHIZESSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methoxy-N,3-dimethylbenzamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methoxy-N,3-dimethylbenzamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-methoxy-N,3-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1108112
• LogD (pH = 7.4): 3.6913226
• Log P: 3.9783726
• 摩尔折射率: 106.4935 cm^3
• 极化性: 40.372036 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4