N-[3-(3-carbamoylpiperidin-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 442478
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1(c2ncc(C(=O)NCCCN3CC(C(=O)N)CCC3)cc2)cnnc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H23N7O2/c18-16(25)14-3-1-7-23(10-14)8-2-6-19-17(26)13-4-5-15(20-9-13)24-11-21-22-12-24/h4-5,9,11-12,14H,1-3,6-8,10H2,(H2,18,25)(H,19,26)
• InChIKey: YNJOZIJKFPXHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-carbamoylpiperidin-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(3-carbamoylpiperidin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{3-[3-(aminocarbonyl)piperidin-1-yl]propyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.412221
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.546414
• LogD (pH = 7.4): -3.0347981
• Log P: -1.2722602
• 摩尔折射率: 109.2889 cm^3
• 极化性: 36.433487 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.11
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 7