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

• ChemBase编号: 354461
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: n1c(noc1CN1CCC(N2CCSCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H23ClN4OS/c19-15-3-1-2-14(12-15)18-20-17(24-21-18)13-22-6-4-16(5-7-22)23-8-10-25-11-9-23/h1-3,12,16H,4-11,13H2
• InChIKey: FVCXPYLFTOLTLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46430016
• LogD (pH = 7.4): 1.4897443
• Log P: 3.1572473
• 摩尔折射率: 115.5709 cm^3
• 极化性: 40.652985 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.61
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4