(1-methyl-1H-imidazol-2-yl)[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 736539
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCC(C(c3n(ccn3)C)O)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H23N5O2/c1-24-12-9-21-19(24)18(26)15-7-10-25(11-8-15)20(27)16-13-22-23-17(16)14-5-3-2-4-6-14/h2-6,9,12-13,15,18,26H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: BUJAJQWDOFQWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 10.811016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1390405
• LogD (pH = 7.4): 1.4937636
• Log P: 1.5019602
• 摩尔折射率: 103.4601 cm^3
• 极化性: 40.028564 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4