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

• ChemBase编号: 545420
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-14-10-15(2)22-20(25)19(14)21(26)23-17-7-5-9-24(13-17)12-16-6-4-8-18(11-16)27-3/h4,6,8,10-11,17H,5,7,9,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: YXVXBNRIYFALHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.035073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7441415
• LogD (pH = 7.4): 0.98281986
• Log P: 1.5172833
• 摩尔折射率: 107.2457 cm^3
• 极化性: 40.627644 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.83
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4