{1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 347272
• 分子式: C22H28FNO3
• 平均质量: 373.4610232
• 单一同位素质量: 373.20532198
• SMILES: c1(CN2CCC(Cc3ccc(cc3)OC)(CC2)CO)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H28FNO3/c1-26-19-5-3-17(4-6-19)14-22(16-25)9-11-24(12-10-22)15-18-13-20(27-2)7-8-21(18)23/h3-8,13,25H,9-12,14-16H2,1-2H3
• InChIKey: DWQJJTFTPYZDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-(2-fluoro-5-methoxybenzyl)-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1308326
• LogD (pH = 7.4): 2.8764226
• Log P: 3.4770358
• 摩尔折射率: 105.3799 cm^3
• 极化性: 40.676643 Å^3
• 极化表面积: 41.93 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: 3.76
• LOG S: -3.25
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5