N,N-dimethyl-3-[1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 427708
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C)C)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-24(2)20(26)13-10-16-7-6-14-25(15-16)22(28)18-11-12-19(23-21(18)27)17-8-4-3-5-9-17/h3-5,8-9,11-12,16H,6-7,10,13-15H2,1-2H3,(H,23,27)
• InChIKey: PFIKJBRHELBEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[1-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N,N-dimethyl-3-{1-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.10916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96705294
• LogD (pH = 7.4): 0.9663122
• Log P: 0.96706307
• 摩尔折射率: 110.5149 cm^3
• 极化性: 41.54929 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.74
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 5