(1-{1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 471378
• 分子式: C16H21ClFN5O
• 平均质量: 353.8222432
• 单一同位素质量: 353.14186622
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2c(c(ccc2Cl)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCC(CC1)n1nnc(c1)CN)Cl
• InChI: InChI=1S/C16H21ClFN5O/c1-24-15-3-2-14(17)13(16(15)18)10-22-6-4-12(5-7-22)23-9-11(8-19)20-21-23/h2-3,9,12H,4-8,10,19H2,1H3
• InChIKey: PWLXVYGDMFCSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanamine
• 别名: ({1-[1-(6-chloro-2-fluoro-3-methoxybenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.394158
• LogD (pH = 7.4): 0.554046
• Log P: 1.567825
• 摩尔折射率: 102.8177 cm^3
• 极化性: 35.08928 Å^3
• 极化表面积: 69.2 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.65
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 5