3-[1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 792633
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)cc(=O)cc(o1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C21H25N3O4/c1-15-11-18(25)12-19(28-15)21(27)24-9-6-16(7-10-24)4-5-20(26)23-14-17-3-2-8-22-13-17/h2-3,8,11-13,16H,4-7,9-10,14H2,1H3,(H,23,26)
• InChIKey: YGHHTLBKEXHSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.220926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61856353
• LogD (pH = 7.4): 0.69008946
• Log P: 0.6911032
• 摩尔折射率: 107.4081 cm^3
• 极化性: 40.156494 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.45
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6