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

• ChemBase编号: 647290
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1nc(cn1CC1CN(Cc2sc(cc2)CC)CCC1)CO
• Canonical SMILES: CCc1ccc(s1)CN1CCCC(C1)Cn1nnc(c1)CO
• InChI: InChI=1S/C16H24N4OS/c1-2-15-5-6-16(22-15)11-19-7-3-4-13(8-19)9-20-10-14(12-21)17-18-20/h5-6,10,13,21H,2-4,7-9,11-12H2,1H3
• InChIKey: SBBAFKSZUZNDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(5-ethylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(5-ethylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(5-ethyl-2-thienyl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.673013
• LogD (pH = 7.4): 0.8510654
• Log P: 2.5910997
• 摩尔折射率: 100.8652 cm^3
• 极化性: 34.18186 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.22
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6