6-[3-(acetamidomethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 398099
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(CNC(=O)C)CCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C21H29N5O3/c1-3-5-18-10-19(29-25-18)13-24-21(28)17-7-8-20(23-12-17)26-9-4-6-16(14-26)11-22-15(2)27/h7-8,10,12,16H,3-6,9,11,13-14H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: AJRNKSGCVKWQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(acetamidomethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(acetamidomethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{3-[(acetylamino)methyl]-1-piperidinyl}-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.235471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.261421
• LogD (pH = 7.4): 1.3488218
• Log P: 1.3500674
• 摩尔折射率: 111.9146 cm^3
• 极化性: 41.51558 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -5.47
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6