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

• ChemBase编号: 632743
• 分子式: C22H27ClFNO3
• 平均质量: 407.9060832
• 单一同位素质量: 407.16634963
• SMILES: c1(c(c(CN2CC(Cc3c(F)cccc3)(CO)CCC2)ccc1OC)Cl)OC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1Cl)OC)OC)Cc1ccccc1F
• InChI: InChI=1S/C22H27ClFNO3/c1-27-19-9-8-17(20(23)21(19)28-2)13-25-11-5-10-22(14-25,15-26)12-16-6-3-4-7-18(16)24/h3-4,6-9,26H,5,10-15H2,1-2H3
• InChIKey: QENHDQFZNAGWBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4459121
• LogD (pH = 7.4): 3.9864805
• Log P: 4.236988
• 摩尔折射率: 110.0307 cm^3
• 极化性: 42.59257 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: 3.99
• LOG S: -3.11
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5