3-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 719533
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(snc1c1ccccc1)N1CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: OC1(CCCNC1)CN1CCN(CC1)c1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H25N5OS/c24-18(7-4-8-19-13-18)14-22-9-11-23(12-10-22)17-20-16(21-25-17)15-5-2-1-3-6-15/h1-3,5-6,19,24H,4,7-14H2
• InChIKey: CZMFNHGJNYWMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050339
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6482255
• LogD (pH = 7.4): -0.0061875666
• Log P: 2.3953178
• 摩尔折射率: 112.5603 cm^3
• 极化性: 39.27518 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 1.66
• LOG S: -2.23
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4