1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 858181
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-17-20-6-4-5-18(14-20)13-19-9-11-25(15-19)22(28)16-26-12-10-24-23(26)21-7-2-1-3-8-21/h1-8,10,12,14,19,27H,9,11,13,15-17H2
• InChIKey: YUTCBYUWMPRTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-phenylimidazol-1-yl)ethanone
• 别名: [3-({1-[(2-phenyl-1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2410507
• LogD (pH = 7.4): 2.7847242
• Log P: 2.8034081
• 摩尔折射率: 120.2358 cm^3
• 极化性: 42.836704 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: 2.44
• LOG S: -4.02
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6