5-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 546669
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c12c(sc(c1)C(=O)N)CCN(C(=O)C1CCN(CC(=O)N)CC1)C2
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C16H22N4O3S/c17-14(21)9-19-4-1-10(2-5-19)16(23)20-6-3-12-11(8-20)7-13(24-12)15(18)22/h7,10H,1-6,8-9H2,(H2,17,21)(H2,18,22)
• InChIKey: JIRVQDCCMKGSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4957142
• LogD (pH = 7.4): -0.9891681
• Log P: -0.76494694
• 摩尔折射率: 91.6774 cm^3
• 极化性: 34.663456 Å^3
• 极化表面积: 109.73 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.38
• 极化表面积: 109.73 Å^2
• 可自由旋转的化学键: 4