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

• ChemBase编号: 341480
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O4/c1-28-19-10-7-17(12-20(19)29-2)22(27)25-11-3-4-15(14-25)13-24-21(26)16-5-8-18(23)9-6-16/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: RBEMYDNSGJKMDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4849534
• LogD (pH = 7.4): 2.4849539
• Log P: 2.4849539
• 摩尔折射率: 108.2879 cm^3
• 极化性: 40.649593 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.26
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4