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

• ChemBase编号: 534027
• 分子式: C18H23F2N3OS
• 平均质量: 367.4565264
• 单一同位素质量: 367.15298981
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnc(s1)C
• InChI: InChI=1S/C18H23F2N3OS/c1-13-21-9-16(25-13)12-22-5-6-23(15(11-22)4-7-24)10-14-2-3-17(19)18(20)8-14/h2-3,8-9,15,24H,4-7,10-12H2,1H3
• InChIKey: KKEVPAMMRYIDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-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): 0.18255763
• LogD (pH = 7.4): 1.7943598
• Log P: 2.1155608
• 摩尔折射率: 95.9573 cm^3
• 极化性: 36.506943 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: 2.83
• LOG S: -1.7
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6