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

• ChemBase编号: 857507
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Cn2c(ncc2)c2ccccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-24-13-9-23-21(24)19(28)16-7-11-25(12-8-16)18(27)15-26-14-10-22-20(26)17-5-3-2-4-6-17/h2-6,9-10,13-14,16,19,28H,7-8,11-12,15H2,1H3
• InChIKey: PSNALPISNKLHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-2-(2-phenylimidazol-1-yl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18982896
• LogD (pH = 7.4): 1.0883638
• Log P: 1.1150771
• 摩尔折射率: 116.79 cm^3
• 极化性: 41.403183 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: 0.93
• LOG S: -2.76
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5