2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 500396
• 分子式: C19H29ClFN3O
• 平均质量: 369.9044632
• 单一同位素质量: 369.19831846
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)Cl)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H29ClFN3O/c1-22-7-4-17(5-8-22)24-10-9-23(14-18(24)6-11-25)13-15-2-3-16(21)12-19(15)20/h2-3,12,17-18,25H,4-11,13-14H2,1H3
• InChIKey: WZZUYULGOGSGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4-fluorobenzyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.75137
• LogD (pH = 7.4): 0.056219865
• Log P: 1.9649397
• 摩尔折射率: 101.951 cm^3
• 极化性: 39.53804 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -1.03
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5