N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase编号: 423788
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)c1cnccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C16H20N6O2/c17-14(23)11-21-8-4-13(5-9-21)22-15(3-7-19-22)20-16(24)12-2-1-6-18-10-12/h1-3,6-7,10,13H,4-5,8-9,11H2,(H2,17,23)(H,20,24)
• InChIKey: SFGPLCNSMPRFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.001553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6078591
• LogD (pH = 7.4): -1.1361378
• Log P: -0.9375439
• 摩尔折射率: 100.9492 cm^3
• 极化性: 33.702045 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.6
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5