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

• ChemBase编号: 674073
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N1CCC(Cn2nnc(c2)CN)CC1)Cc1ccc(cc1)C
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)S(=O)(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H25N5O2S/c1-14-2-4-16(5-3-14)13-25(23,24)22-8-6-15(7-9-22)11-21-12-17(10-18)19-20-21/h2-5,12,15H,6-11,13,18H2,1H3
• InChIKey: VGFZOIYJEMXMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(4-methylphenyl)methanesulfonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(4-methylphenyl)methanesulfonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(4-methylbenzyl)sulfonyl]-4-piperidinyl}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): -1.7386438
• LogD (pH = 7.4): -0.073561095
• Log P: 0.8268941
• 摩尔折射率: 109.1885 cm^3
• 极化性: 38.387844 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.36
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5