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

• ChemBase编号: 422846
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1nc(cn1CC1CCN(Cc2n(ccc2)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1cccn1C
• InChI: InChI=1S/C15H23N5O/c1-18-6-2-3-15(18)11-19-7-4-13(5-8-19)9-20-10-14(12-21)16-17-20/h2-3,6,10,13,21H,4-5,7-9,11-12H2,1H3
• InChIKey: ZGQULODQOHVUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2411969
• LogD (pH = 7.4): -0.52997607
• Log P: 0.76979345
• 摩尔折射率: 94.0268 cm^3
• 极化性: 31.388454 Å^3
• 极化表面积: 59.11 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: -0.03
• LOG S: -1.59
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5