4-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 849966
• 分子式: C20H25F2N3OS
• 平均质量: 393.4938064
• 单一同位素质量: 393.16863988
• SMILES: c1(nc(c(o1)C)CN1CCC(N2CCSCC2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)N1CCSCC1)c1cc(F)ccc1F
• InChI: InChI=1S/C20H25F2N3OS/c1-14-19(23-20(26-14)17-12-15(21)2-3-18(17)22)13-24-6-4-16(5-7-24)25-8-10-27-11-9-25/h2-3,12,16H,4-11,13H2,1H3
• InChIKey: YROOTRHPQHSMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9870705
• LogD (pH = 7.4): 1.0467343
• Log P: 2.8357062
• 摩尔折射率: 116.2832 cm^3
• 极化性: 40.75511 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.53
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4