4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 549852
• 分子式: C22H28F2N4S
• 平均质量: 418.5463264
• 单一同位素质量: 418.20027436
• SMILES: c1(CN2CC(c3nc(ncc3)SCCN3CCCC3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)F
• InChI: InChI=1S/C22H28F2N4S/c23-19-6-3-7-20(24)18(19)16-28-12-4-5-17(15-28)21-8-9-25-22(26-21)29-14-13-27-10-1-2-11-27/h3,6-9,17H,1-2,4-5,10-16H2
• InChIKey: PAMYUFXFTLNVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(2,6-difluorobenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.035952806
• LogD (pH = 7.4): 3.1205487
• Log P: 4.3052754
• 摩尔折射率: 116.3997 cm^3
• 极化性: 44.136703 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.41
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7