1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 387913
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-18(14-25-13-9-22-19(25)17-4-2-1-3-5-17)24-10-6-20(27,7-11-24)15-23-12-8-21-16-23/h1-5,8-9,12-13,16,27H,6-7,10-11,14-15H2
• InChIKey: JHYPFBJDRCUABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72225547
• LogD (pH = 7.4): 0.28590885
• Log P: 0.37037015
• 摩尔折射率: 112.2657 cm^3
• 极化性: 39.565918 Å^3
• 极化表面积: 76.18 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: 0.49
• LOG S: -2.28
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5