3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 426835
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H33N3O4/c1-3-19-20(8-6-17(2)23-19)29-16-22(27)25-10-4-5-18(15-25)7-9-21(26)24-11-13-28-14-12-24/h6,8,18H,3-5,7,9-16H2,1-2H3
• InChIKey: GNPKJMSAPWPGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 16.581083
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27076432
• LogD (pH = 7.4): 0.86833644
• Log P: 0.8857147
• 摩尔折射率: 110.0455 cm^3
• 极化性: 42.937027 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 1.71
• LOG S: -2.67
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6