(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 465593
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ccc(n3cncc3)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H25N5O/c1-23-12-9-22-20(23)19(26)17-6-10-24(11-7-17)14-16-2-4-18(5-3-16)25-13-8-21-15-25/h2-5,8-9,12-13,15,17,19,26H,6-7,10-11,14H2,1H3
• InChIKey: AXZDKVCTONMGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1551645
• LogD (pH = 7.4): 0.22819301
• Log P: 1.5712693
• 摩尔折射率: 112.6278 cm^3
• 极化性: 39.889572 Å^3
• 极化表面积: 59.11 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: 1.29
• LOG S: -1.86
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5