{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 324103
• 分子式: C22H27ClFNO3
• 平均质量: 407.9060832
• 单一同位素质量: 407.16634963
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(cc1Cl)OC)Cc1ccccc1F
• InChI: InChI=1S/C22H27ClFNO3/c1-27-20-10-17(18(23)11-21(20)28-2)13-25-9-5-8-22(14-25,15-26)12-16-6-3-4-7-19(16)24/h3-4,6-7,10-11,26H,5,8-9,12-15H2,1-2H3
• InChIKey: ZHGPWTACALQJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(2-chloro-4,5-dimethoxybenzyl)-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 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
• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4558322
• LogD (pH = 7.4): 3.9909554
• Log P: 4.236988
• 摩尔折射率: 110.0307 cm^3
• 极化性: 42.566853 Å^3

Provided by Chembridge

• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -3.15