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

• ChemBase编号: 437249
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(nnn(c1)CC1CCN(Cc2sc(cc2)CC)CC1)C(O)C
• Canonical SMILES: CCc1ccc(s1)CN1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C17H26N4OS/c1-3-15-4-5-16(23-15)11-20-8-6-14(7-9-20)10-21-12-17(13(2)22)18-19-21/h4-5,12-14,22H,3,6-11H2,1-2H3
• InChIKey: HDUUGAMOQIYLLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11029991
• LogD (pH = 7.4): 1.4555182
• Log P: 3.1183074
• 摩尔折射率: 105.4579 cm^3
• 极化性: 36.01943 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: 1.88
• LOG S: -2.24
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6