2-[1-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase编号: 539515
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(Cn2nnc(c2)C(N)(C)C)CCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C16H25N5O2S2/c1-12-6-7-15(24-12)25(22,23)21-8-4-5-13(10-21)9-20-11-14(18-19-20)16(2,3)17/h6-7,11,13H,4-5,8-10,17H2,1-3H3
• InChIKey: HEAQJXZVPUIAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC传统名: 2-(1-{[1-(5-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-({1-[(5-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6329802
• LogD (pH = 7.4): 0.8454355
• Log P: 2.186722
• 摩尔折射率: 109.9903 cm^3
• 极化性: 38.99522 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: 1.6
• LOG S: -2.35
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4