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

• ChemBase编号: 522528
• 分子式: C16H20ClFN6O
• 平均质量: 366.8210032
• 单一同位素质量: 366.13711519
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H20ClFN6O/c17-15-7-12(18)2-1-11(15)9-23-5-3-14(4-6-23)24-10-13(21-22-24)8-20-16(19)25/h1-2,7,10,14H,3-6,8-9H2,(H3,19,20,25)
• InChIKey: WPWFRHNPFYVXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55177915
• LogD (pH = 7.4): 0.97298515
• Log P: 1.2107973
• 摩尔折射率: 104.475 cm^3
• 极化性: 35.289085 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.53
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5