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

• ChemBase编号: 428350
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1nc(cn1CC1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c25-13-16-12-24(22-21-16)11-14-5-7-23(8-6-14)19(26)9-15-10-20-18-4-2-1-3-17(15)18/h1-4,10,12,14,20,25H,5-9,11,13H2
• InChIKey: UXTFYFGKXFTLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9018545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9817541
• LogD (pH = 7.4): 0.981755
• Log P: 0.9817552
• 摩尔折射率: 109.9608 cm^3
• 极化性: 38.63913 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 1.44
• LOG S: -3.0
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5