5-[(3-hydroxypiperidin-3-yl)methyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 528236
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(sc2c(c1)CN(CC1(O)CNCCC1)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1)CN(CC2)CC1(O)CCCNC1)C
• InChI: InChI=1S/C16H25N3O2S/c1-18(2)15(20)14-8-12-9-19(7-4-13(12)22-14)11-16(21)5-3-6-17-10-16/h8,17,21H,3-7,9-11H2,1-2H3
• InChIKey: DDDBCKQXBPMTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-3-yl)methyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-3-yl)methyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(3-hydroxypiperidin-3-yl)methyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.049827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4112115
• LogD (pH = 7.4): -1.7635586
• Log P: 0.63267213
• 摩尔折射率: 89.684 cm^3
• 极化性: 34.23581 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.16
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3