N-(propan-2-yl)-4-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyridine-2-carboxamide

• ChemBase编号: 528118
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1C(C)C)C1CN(c2cc(C(=O)NC(C)C)ncc2)CCC1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCCC(C1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)17-22-19(26-23-17)14-6-5-9-24(11-14)15-7-8-20-16(10-15)18(25)21-13(3)4/h7-8,10,12-14H,5-6,9,11H2,1-4H3,(H,21,25)
• InChIKey: VROCPDPNANXWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-4-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyridine-2-carboxamide
• 别名: N-isopropyl-4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.695603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1284347
• LogD (pH = 7.4): 3.1916702
• Log P: 3.1925445
• 摩尔折射率: 101.625 cm^3
• 极化性: 37.50409 Å^3
• 极化表面积: 84.15 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: 1
• Log P: -0.16
• LOG S: -2.98
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5