3-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-ol

• ChemBase编号: 735099
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C15H21N3O2S/c1-17(2)9-15(20)5-3-6-18(10-15)14(19)12-8-13-11(16-12)4-7-21-13/h4,7-8,16,20H,3,5-6,9-10H2,1-2H3
• InChIKey: WWSJCPQFWCAMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.871412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3026288
• LogD (pH = 7.4): -0.70710564
• Log P: 0.5418189
• 摩尔折射率: 84.1959 cm^3
• 极化性: 33.166885 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.82
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3