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

• ChemBase编号: 416231
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nnn(c1)CC1CCN(Cc2c(ccs2)C)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1sccc1C)O
• InChI: InChI=1S/C16H24N4OS/c1-12-5-8-22-16(12)11-19-6-3-14(4-7-19)9-20-10-15(13(2)21)17-18-20/h5,8,10,13-14,21H,3-4,6-7,9,11H2,1-2H3
• InChIKey: CNTOJYGOPPMGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7949087
• LogD (pH = 7.4): 0.6121482
• Log P: 2.541299
• 摩尔折射率: 100.9188 cm^3
• 极化性: 34.178207 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.64
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5