methyl 4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 361485
• 分子式: C22H24FNO4
• 平均质量: 385.4286632
• 单一同位素质量: 385.16893647
• SMILES: C(=O)(C1CN(Cc2ccc(C(=O)OC)cc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C22H24FNO4/c1-27-20-10-9-17(12-19(20)23)21(25)18-4-3-11-24(14-18)13-15-5-7-16(8-6-15)22(26)28-2/h5-10,12,18H,3-4,11,13-14H2,1-2H3
• InChIKey: PEHMDOHNNFTFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(3-fluoro-4-methoxybenzoyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 16.454533
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6461289
• LogD (pH = 7.4): 3.3678403
• Log P: 3.8864074
• 摩尔折射率: 105.3506 cm^3
• 极化性: 40.26544 Å^3
• 极化表面积: 55.84 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: 4.31
• LOG S: -3.5
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5