1-[1-(6-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one

• ChemBase编号: 501135
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(onc1C)C)CNc1ncc(C(=O)N2CC(C(=O)CC(C)C)CCC2)cc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1c(C)noc1C)C
• InChI: InChI=1S/C22H30N4O3/c1-14(2)10-20(27)18-6-5-9-26(13-18)22(28)17-7-8-21(23-11-17)24-12-19-15(3)25-29-16(19)4/h7-8,11,14,18H,5-6,9-10,12-13H2,1-4H3,(H,23,24)
• InChIKey: URRHMDXMNTZGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• IUPAC传统名: 1-[1-(6-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• 别名: 1-{1-[(6-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 18.762915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.414735
• LogD (pH = 7.4): 2.529818
• Log P: 2.5315187
• 摩尔折射率: 114.6315 cm^3
• 极化性: 42.12631 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.75
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7