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

• ChemBase编号: 513107
• 分子式: C23H30F2N4OS
• 平均质量: 448.5723064
• 单一同位素质量: 448.21083904
• SMILES: n1c(nccc1C1CN(Cc2ccc(OC(F)F)cc2)CCC1)SCCN1CCCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)F
• InChI: InChI=1S/C23H30F2N4OS/c24-22(25)30-20-7-5-18(6-8-20)16-29-13-3-4-19(17-29)21-9-10-26-23(27-21)31-15-14-28-11-1-2-12-28/h5-10,19,22H,1-4,11-17H2
• InChIKey: WWQACGJAYFQNEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56658053
• LogD (pH = 7.4): 2.965263
• Log P: 4.7889585
• 摩尔折射率: 122.439 cm^3
• 极化性: 46.737305 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.71
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8