{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 698122
• 分子式: C17H25ClFNO3
• 平均质量: 345.8367032
• 单一同位素质量: 345.15069957
• SMILES: c1(c(cc(cc1Cl)CN1CC(CO)(CCC1)CCOC)F)OC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C17H25ClFNO3/c1-22-7-5-17(12-21)4-3-6-20(11-17)10-13-8-14(18)16(23-2)15(19)9-13/h8-9,21H,3-7,10-12H2,1-2H3
• InChIKey: ZZTHPJONHYJCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-(3-chloro-5-fluoro-4-methoxybenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7842346
• LogD (pH = 7.4): 2.2623408
• Log P: 2.467303
• 摩尔折射率: 90.1524 cm^3
• 极化性: 34.967144 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: 1.6
• LOG S: -2.08
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7