3-(3-fluoro-4-methoxybenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 414623
• 分子式: C23H28FNO5
• 平均质量: 417.4705232
• 单一同位素质量: 417.19515122
• SMILES: c1(c(c(CN2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C23H28FNO5/c1-27-19-9-7-15(12-18(19)24)21(26)16-6-5-11-25(13-16)14-17-8-10-20(28-2)23(30-4)22(17)29-3/h7-10,12,16H,5-6,11,13-14H2,1-4H3
• InChIKey: FANWZABIYGJGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: (3-fluoro-4-methoxyphenyl)[1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.45451
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7537222
• LogD (pH = 7.4): 3.2152264
• Log P: 3.4099166
• 摩尔折射率: 112.7149 cm^3
• 极化性: 43.41544 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.78
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4