3-cyclopentyl-1-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 416150
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)NC2CCCC2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C17H30N6O/c1-2-23-16(19-13-20-23)12-22-9-5-6-14(11-22)10-18-17(24)21-15-7-3-4-8-15/h13-15H,2-12H2,1H3,(H2,18,21,24)
• InChIKey: SSIQYZHFFTXHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-cyclopentyl-1-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.805351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40674204
• LogD (pH = 7.4): 0.7755802
• Log P: 0.86297166
• 摩尔折射率: 106.2852 cm^3
• 极化性: 36.22072 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.15
• LOG S: -2.62
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6