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

• ChemBase编号: 634727
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1nc(cn1CC1CCN(C(=O)Cc2cn(cc2)C)CC1)CC(O)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)C(=O)Cc1ccn(c1)C)O
• InChI: InChI=1S/C18H27N5O2/c1-14(24)9-17-13-23(20-19-17)12-15-4-7-22(8-5-15)18(25)10-16-3-6-21(2)11-16/h3,6,11,13-15,24H,4-5,7-10,12H2,1-2H3
• InChIKey: PXEOFUJTMKLMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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]-2-propanol

理论计算性质

JChem

• Acid pKa: 15.265487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8401371
• LogD (pH = 7.4): 0.84014106
• Log P: 0.8401411
• 摩尔折射率: 107.648 cm^3
• 极化性: 36.54042 Å^3
• 极化表面积: 76.18 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: 0.83
• LOG S: -2.42
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6