N-({1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 655321
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)OCC)CCC1)c1ccc(cc1)F
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O3/c1-3-29-22-13-17(6-11-21(22)28-2)15-26-12-4-5-18(16-26)14-25-23(27)19-7-9-20(24)10-8-19/h6-11,13,18H,3-5,12,14-16H2,1-2H3,(H,25,27)
• InChIKey: JLXSEKZFCPNYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-{[1-(3-ethoxy-4-methoxybenzyl)-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): 0.83937067
• LogD (pH = 7.4): 2.6134827
• Log P: 3.4851663
• 摩尔折射率: 112.7074 cm^3
• 极化性: 42.97442 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5