[(1-{1-[1-(4-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase编号: 617279
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(C(Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)C(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H25FN6O/c1-13(10-14-2-4-15(19)5-3-14)24-8-6-17(7-9-24)25-12-16(22-23-25)11-21-18(20)26/h2-5,12-13,17H,6-11H2,1H3,(H3,20,21,26)
• InChIKey: XEZGGVFPKHISOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8845338
• LogD (pH = 7.4): -0.28707814
• Log P: 1.3119888
• 摩尔折射率: 108.844 cm^3
• 极化性: 36.947453 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: 0.67
• LOG S: -2.4
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6