5-(4-phenylpiperidine-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 832781
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2CCC(CC2)c2ccccc2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18-16(10-21-17(23-18)11-25-13-20-12-22-25)19(27)24-8-6-15(7-9-24)14-4-2-1-3-5-14/h1-5,10,12-13,15H,6-9,11H2,(H,21,23,26)
• InChIKey: CLRUYSMQRMVMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenylpiperidine-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-(4-phenylpiperidine-1-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-[(4-phenylpiperidin-1-yl)carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.772192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3317356
• LogD (pH = 7.4): 2.3317692
• Log P: 2.3319511
• 摩尔折射率: 112.8749 cm^3
• 极化性: 37.37134 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.39
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4