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

• ChemBase编号: 667215
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: N1(C(CN(Cc2ncccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccccn1
• InChI: InChI=1S/C19H23F2N3O/c20-18-5-4-15(11-19(18)21)12-24-9-8-23(14-17(24)6-10-25)13-16-3-1-2-7-22-16/h1-5,7,11,17,25H,6,8-10,12-14H2
• InChIKey: MXMMLACXCRDHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(2-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52994853
• LogD (pH = 7.4): 1.9132831
• Log P: 2.0650635
• 摩尔折射率: 93.845 cm^3
• 极化性: 36.01664 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.54
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6