(4-{[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 326074
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)c(nc(s1)C)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-17(23-13(2)19-12)18(22)20-8-7-16(10-20)9-14-3-5-15(11-21)6-4-14/h3-6,16,21H,7-11H2,1-2H3
• InChIKey: MGHMMMLHYAVARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]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): 1.8986089
• LogD (pH = 7.4): 1.8986974
• Log P: 1.8986984
• 摩尔折射率: 92.479 cm^3
• 极化性: 35.00879 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4