3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 635754
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(CN2CCCCC2)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cccc(c1)CN1CCCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)12-19(20-22-15-23-26(20)3)25-21(28)24-18-9-7-8-17(13-18)14-27-10-5-4-6-11-27/h7-9,13,15-16,19H,4-6,10-12,14H2,1-3H3,(H2,24,25,28)
• InChIKey: IWPBQFMWWAYWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.427476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2127815
• LogD (pH = 7.4): 1.910937
• Log P: 3.254704
• 摩尔折射率: 125.3637 cm^3
• 极化性: 42.830933 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.33
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7