N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,4,5-trimethoxy-N-methylbenzamide

• ChemBase编号: 326880
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O4/c1-25(23(27)17-12-20(28-2)22(30-4)21(13-17)29-3)18-9-7-11-26(15-18)14-16-8-5-6-10-19(16)24/h5-6,8,10,12-13,18H,7,9,11,14-15H2,1-4H3
• InChIKey: QOSZIUVHLPOTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,4,5-trimethoxy-N-methylbenzamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,4,5-trimethoxy-N-methylbenzamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3,4,5-trimethoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3467187
• LogD (pH = 7.4): 2.8936934
• Log P: 3.1496086
• 摩尔折射率: 114.3787 cm^3
• 极化性: 43.671337 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.04
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4