1-(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: 730023
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1nc(cn1C1CCN(C(=O)c2cc(c(n3cccc3)cc2)C)CC1)C(O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)n1cccc1)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C21H25N5O2/c1-15-13-17(5-6-20(15)24-9-3-4-10-24)21(28)25-11-7-18(8-12-25)26-14-19(16(2)27)22-23-26/h3-6,9-10,13-14,16,18,27H,7-8,11-12H2,1-2H3
• InChIKey: XYUAIAUJMMTRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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: 1-(1-{1-[3-methyl-4-(pyrrol-1-yl)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(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: 13.81668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4859302
• LogD (pH = 7.4): 2.4859312
• Log P: 2.4859314
• 摩尔折射率: 129.2924 cm^3
• 极化性: 41.206593 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.7
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4