N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 483547
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C24H33N3O3/c1-17-15-18(2)25-23(28)22(17)24(29)26(3)16-20-10-13-27(14-11-20)12-9-19-5-7-21(30-4)8-6-19/h5-8,15,20H,9-14,16H2,1-4H3,(H,25,28)
• InChIKey: YCDNAFVFUPNFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.038744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2009745
• LogD (pH = 7.4): 0.35914597
• Log P: 1.9508468
• 摩尔折射率: 121.9362 cm^3
• 极化性: 46.077583 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.98
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6