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

• ChemBase编号: 473776
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCC(CC1)n1nnc(c1)CN
• InChI: InChI=1S/C14H21N5O2S2/c1-2-13-3-4-14(22-13)23(20,21)18-7-5-12(6-8-18)19-10-11(9-15)16-17-19/h3-4,10,12H,2,5-9,15H2,1H3
• InChIKey: AITWSHDKJHNEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: {1-[1-(5-ethylthiophen-2-ylsulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• 别名: 1-(1-{1-[(5-ethyl-2-thienyl)sulfonyl]-4-piperidinyl}-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): -1.4363172
• LogD (pH = 7.4): 0.22928028
• Log P: 1.1276032
• 摩尔折射率: 100.5879 cm^3
• 极化性: 35.33399 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: 0.38
• LOG S: -1.11
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4