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

• ChemBase编号: 608329
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1nc(cn1CC1CCN(Cc2c(ccc(c2)C)F)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1cc(C)ccc1F
• InChI: InChI=1S/C18H25FN6O/c1-13-2-3-17(19)15(8-13)11-24-6-4-14(5-7-24)10-25-12-16(22-23-25)9-21-18(20)26/h2-3,8,12,14H,4-7,9-11H2,1H3,(H3,20,21,26)
• InChIKey: OTJOUGKIXQBOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-({1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC传统名: [1-({1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• 别名: N-[(1-{[1-(2-fluoro-5-methylbenzyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.660954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1003746
• LogD (pH = 7.4): 0.6730732
• Log P: 1.5807748
• 摩尔折射率: 109.5294 cm^3
• 极化性: 36.944695 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: 1.17
• LOG S: -2.83
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6