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

• ChemBase编号: 850196
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cc2cn(cc2)C)CC1)C(O)C
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C17H25N5O2/c1-13(23)16-12-22(19-18-16)11-14-4-7-21(8-5-14)17(24)9-15-3-6-20(2)10-15/h3,6,10,12-14,23H,4-5,7-9,11H2,1-2H3
• InChIKey: WJEOUEVWZIJDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-hydroxyethyl)-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-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-[1-({1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7553167
• LogD (pH = 7.4): 0.75531745
• Log P: 0.7553176
• 摩尔折射率: 103.0237 cm^3
• 极化性: 34.776123 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: 0.83
• LOG S: -2.32
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5