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

• ChemBase编号: 636990
• 分子式: C16H22FN5O2S
• 平均质量: 367.4415832
• 单一同位素质量: 367.14782419
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)CN)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)S(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H22FN5O2S/c17-15-5-3-13(4-6-15)12-25(23,24)22-7-1-2-14(10-22)9-21-11-16(8-18)19-20-21/h3-6,11,14H,1-2,7-10,12,18H2
• InChIKey: ZLABQTVGFWIODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(4-fluorobenzyl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0677853
• LogD (pH = 7.4): -0.4026957
• Log P: 0.4977314
• 摩尔折射率: 104.2649 cm^3
• 极化性: 36.422188 Å^3
• 极化表面积: 94.11 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: 0.25
• LOG S: -2.39
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5