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

• ChemBase编号: 573509
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1c(NC(=O)NC2CCN(Cc3ccncc3)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H22N6OS/c27-19(24-20-23-18(25-28-20)16-4-2-1-3-5-16)22-17-8-12-26(13-9-17)14-15-6-10-21-11-7-15/h1-7,10-11,17H,8-9,12-14H2,(H2,22,23,24,25,27)
• InChIKey: YSGRRGQWZNVGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.259897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.550234
• LogD (pH = 7.4): 2.3284614
• Log P: 3.0451093
• 摩尔折射率: 122.3073 cm^3
• 极化性: 42.24632 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.72
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5