5-chloro-2-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 599356
• 分子式: C16H17ClF2N4O
• 平均质量: 354.7821864
• 单一同位素质量: 354.1058953
• SMILES: c1(c(cc(cc1F)OC)F)CN1CCN(c2ncc(cn2)Cl)CC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C16H17ClF2N4O/c1-24-12-6-14(18)13(15(19)7-12)10-22-2-4-23(5-3-22)16-20-8-11(17)9-21-16/h6-9H,2-5,10H2,1H3
• InChIKey: XIJCIZNBFCTVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-chloro-2-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-chloro-2-[4-(2,6-difluoro-4-methoxybenzyl)piperazin-1-yl]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -3.12
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.74

JChem

• 摩尔折射率: 89.4604 cm^3
• 极化性: 33.141705 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7982984
• LogD (pH = 7.4): 3.1334426
• Log P: 3.1399353