[(1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase编号: 592198
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1nc(cn1CC1CCN(CC2CC=CCC2)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C17H28N6O/c18-17(24)19-10-16-13-23(21-20-16)12-15-6-8-22(9-7-15)11-14-4-2-1-3-5-14/h1-2,13-15H,3-12H2,(H3,18,19,24)
• InChIKey: SFBROCQEQDFJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC传统名: (1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methylurea
• 别名: N-[(1-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.660985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5250897
• LogD (pH = 7.4): -1.8115356
• Log P: 0.9525399
• 摩尔折射率: 106.5208 cm^3
• 极化性: 35.980476 Å^3
• 极化表面积: 89.07 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: 0.73
• LOG S: -2.25
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6