1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one

• ChemBase编号: 319374
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-20-7-5-6-10-22(20)23(21-8-3-2-4-9-21)17-24(29)28-14-11-25(30,12-15-28)18-27-16-13-26-19-27/h2-10,13,16,19,23,30H,11-12,14-15,17-18H2,1H3
• InChIKey: WFADZAUZTRCFMY-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]-3-(2-methylphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2487035
• LogD (pH = 7.4): 2.7131946
• Log P: 2.778972
• 摩尔折射率: 118.8214 cm^3
• 极化性: 45.6905 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6