N-{1-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 635626
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O4/c1-28(2)19-22(32)18-25(35-28)27(34)31-15-12-21(13-16-31)24(17-20-9-5-4-6-10-20)30(3)26(33)23-11-7-8-14-29-23/h4-11,14,18,21,24H,12-13,15-17,19H2,1-3H3
• InChIKey: MKPTVKYVNYPKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.373306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9683225
• LogD (pH = 7.4): 2.9683385
• Log P: 2.9683387
• 摩尔折射率: 135.4093 cm^3
• 极化性: 51.605476 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 2.58
• LOG S: -4.68
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6