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

• ChemBase编号: 347138
• 分子式: C22H28F2N4S
• 平均质量: 418.5463264
• 单一同位素质量: 418.20027436
• SMILES: n1c(nccc1C1CN(Cc2cc(c(cc2)F)F)CCC1)SCCN1CCCC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C22H28F2N4S/c23-19-6-5-17(14-20(19)24)15-28-11-3-4-18(16-28)21-7-8-25-22(26-21)29-13-12-27-9-1-2-10-27/h5-8,14,18H,1-4,9-13,15-16H2
• InChIKey: XUXKWXMWRCHLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(3,4-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): -0.28761354
• LogD (pH = 7.4): 3.0060592
• Log P: 4.3052754
• 摩尔折射率: 116.3997 cm^3
• 极化性: 44.13483 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: 4.31
• LOG S: -4.65
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7