5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 704108
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c12c(sc(c1)C(=O)N)CCN(C(=O)c1ccc(CC3CNCCC3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C21H25N3O2S/c22-20(25)19-11-17-13-24(9-7-18(17)27-19)21(26)16-5-3-14(4-6-16)10-15-2-1-8-23-12-15/h3-6,11,15,23H,1-2,7-10,12-13H2,(H2,22,25)
• InChIKey: WWERFYMZSCHMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[4-(3-piperidinylmethyl)benzoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.66775
• LogD (pH = 7.4): -0.10191067
• Log P: 2.5591483
• 摩尔折射率: 108.6598 cm^3
• 极化性: 40.824036 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4