[1-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 438708
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C15H23N5O2S2/c1-11-7-15(12(2)23-11)24(21,22)20-5-3-13(4-6-20)9-19-10-14(8-16)17-18-19/h7,10,13H,3-6,8-9,16H2,1-2H3
• InChIKey: CVLHPYAFAJCJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: (1-{[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-[1-({1-[(2,5-dimethyl-3-thienyl)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): -0.9420379
• LogD (pH = 7.4): 0.7230449
• Log P: 1.6235001
• 摩尔折射率: 106.7783 cm^3
• 极化性: 37.00373 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.71
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4