1-methyl-1-(1-methylpiperidin-4-yl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 588052
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: c1(NC(=O)N(C2CCN(CC2)C)C)sc(nn1)CCCCC
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C15H27N5OS/c1-4-5-6-7-13-17-18-14(22-13)16-15(21)20(3)12-8-10-19(2)11-9-12/h12H,4-11H2,1-3H3,(H,16,18,21)
• InChIKey: YKJZSUIUXPWYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(1-methylpiperidin-4-yl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-methyl-1-(1-methylpiperidin-4-yl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-N'-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.3076315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9267995
• LogD (pH = 7.4): 0.81964934
• Log P: 1.8244822
• 摩尔折射率: 92.5173 cm^3
• 极化性: 34.271557 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.34
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6