3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 612268
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n1c(NC(=O)NC2CCN(Cc3cnccc3)CC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H20N6OS/c1-11-17-15(23-20-11)19-14(22)18-13-4-7-21(8-5-13)10-12-3-2-6-16-9-12/h2-3,6,9,13H,4-5,7-8,10H2,1H3,(H2,17,18,19,20,22)
• InChIKey: WCIPEHSZSBMGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 10.274753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2017655
• LogD (pH = 7.4): 0.56119305
• Log P: 1.2017697
• 摩尔折射率: 91.5206 cm^3
• 极化性: 33.775833 Å^3
• 极化表面积: 83.04 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: 0.68
• LOG S: -0.91
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4