3-methyl-1-(1-{6-[(oxan-4-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 639781
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cnc(NC3CCOCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NC1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)12-19(25)17-4-3-9-24(14-17)21(26)16-5-6-20(22-13-16)23-18-7-10-27-11-8-18/h5-6,13,15,17-18H,3-4,7-12,14H2,1-2H3,(H,22,23)
• InChIKey: AWXBPJRGSRZHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[(oxan-4-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(oxan-4-ylamino)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(tetrahydro-2H-pyran-4-ylamino)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 19.777727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.952925
• LogD (pH = 7.4): 2.0710027
• Log P: 2.0727549
• 摩尔折射率: 107.3112 cm^3
• 极化性: 40.343834 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6