2-[4-(3-chloropyridin-2-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 601101
• 分子式: C18H20ClF2N3O
• 平均质量: 367.8207064
• 单一同位素质量: 367.1262964
• SMILES: N1(c2ncccc2Cl)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncccc1Cl
• InChI: InChI=1S/C18H20ClF2N3O/c19-15-2-1-6-22-18(15)24-8-7-23(14(12-24)5-9-25)11-13-3-4-16(20)17(21)10-13/h1-4,6,10,14,25H,5,7-9,11-12H2
• InChIKey: TVXMVPIZAUFXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-chloropyridin-2-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3-chloropyridin-2-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(3-chloro-2-pyridinyl)-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7064686
• LogD (pH = 7.4): 3.3307698
• Log P: 3.3487408
• 摩尔折射率: 95.3714 cm^3
• 极化性: 35.749554 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.45
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5