4-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(oxan-4-yl)piperidine

• ChemBase编号: 391145
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(CC1)C1CCOCC1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1c(ncn1C1CCN(CC1)C1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-17-21(25-15-24-17)23-22(18-5-3-2-4-6-18)26-16-28(23)20-7-11-27(12-8-20)19-9-13-29-14-10-19/h2-6,15-16,19-20H,7-14H2,1H3,(H,24,25)
• InChIKey: JCUACJYGWOYSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]-1-(oxan-4-yl)piperidine
• 别名: 5'-methyl-5-phenyl-3-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.037838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4428499
• LogD (pH = 7.4): -1.0570534
• Log P: 1.5996475
• 摩尔折射率: 115.0378 cm^3
• 极化性: 46.764023 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.04
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4