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

• ChemBase编号: 524390
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)c2cc(c(n3cccc3)cc2)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C21H25N5O2/c1-16-14-17(4-5-20(16)24-9-2-3-10-24)21(28)25-11-6-19(7-12-25)26-15-18(8-13-27)22-23-26/h2-5,9-10,14-15,19,27H,6-8,11-13H2,1H3
• InChIKey: WYAAMUGWQSHMDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1541755
• LogD (pH = 7.4): 2.1541798
• Log P: 2.1541798
• 摩尔折射率: 129.4979 cm^3
• 极化性: 41.134007 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: 0.55
• LOG S: -2.43
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5