2-{4-[(3,5-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 423490
• 分子式: C19H29F2N3O
• 平均质量: 353.4498664
• 单一同位素质量: 353.227869
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H29F2N3O/c1-22-5-2-18(3-6-22)24-8-7-23(14-19(24)4-9-25)13-15-10-16(20)12-17(21)11-15/h10-12,18-19,25H,2-9,13-14H2,1H3
• InChIKey: CCRXLJCDMDEGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-difluorobenzyl)-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): -3.2604272
• LogD (pH = 7.4): -0.4142154
• Log P: 1.5035969
• 摩尔折射率: 97.3626 cm^3
• 极化性: 37.328926 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: 2.34
• LOG S: -0.43
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5