N-({1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 848164
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3/c1-27-20-7-3-6-18(21(20)28-2)15-25-12-4-5-16(14-25)13-24-22(26)17-8-10-19(23)11-9-17/h3,6-11,16H,4-5,12-15H2,1-2H3,(H,24,26)
• InChIKey: ZHZTVLFLFPJEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-{[1-(2,3-dimethoxybenzyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6020717
• LogD (pH = 7.4): 2.3718853
• Log P: 3.1283584
• 摩尔折射率: 107.9588 cm^3
• 极化性: 41.13648 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.01
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5