1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 366125
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-19-17(12-23-13)9-18(22)20-7-6-16(10-20)8-14-2-4-15(11-21)5-3-14/h2-5,12,16,21H,6-11H2,1H3
• InChIKey: QXQXGCYVRYPASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: [4-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9995474
• LogD (pH = 7.4): 2.0008874
• Log P: 2.0009046
• 摩尔折射率: 91.7828 cm^3
• 极化性: 35.28465 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5