1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 603736
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1nc(cn1CC1CN(C(=O)Cc2cn(cc2)C)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C16H23N5O2/c1-19-6-4-13(8-19)7-16(23)20-5-2-3-14(9-20)10-21-11-15(12-22)17-18-21/h4,6,8,11,14,22H,2-3,5,7,9-10,12H2,1H3
• InChIKey: QLQILHQOWCEDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
• 别名: [1-({1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22810899
• LogD (pH = 7.4): 0.22810994
• Log P: 0.22811009
• 摩尔折射率: 98.431 cm^3
• 极化性: 33.01927 Å^3
• 极化表面积: 76.18 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: 0.87
• LOG S: -2.26
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5