3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 453500
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C24H32N2O5/c1-24(2)14-19(27)13-21(31-24)23(29)26-11-5-7-17(16-26)9-10-22(28)25-15-18-6-4-8-20(12-18)30-3/h4,6,8,12-13,17H,5,7,9-11,14-16H2,1-3H3,(H,25,28)
• InChIKey: FJFBONZZPQBQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.371084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9265524
• LogD (pH = 7.4): 1.9265537
• Log P: 1.9265537
• 摩尔折射率: 118.9653 cm^3
• 极化性: 45.65069 Å^3
• 极化表面积: 84.94 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: 2.6
• LOG S: -4.5
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6