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

• ChemBase编号: 611419
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)OC)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3/c1-27-20-10-5-16(12-21(20)28-2)14-25-11-3-4-17(15-25)13-24-22(26)18-6-8-19(23)9-7-18/h5-10,12,17H,3-4,11,13-15H2,1-2H3,(H,24,26)
• InChIKey: HHCLOVKFQIGCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-{[1-(3,4-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): 0.48069593
• LogD (pH = 7.4): 2.2547958
• Log P: 3.1283584
• 摩尔折射率: 107.9588 cm^3
• 极化性: 41.136242 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: -4.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5