N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 708415
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(NC(=O)c2ccc(CN3CC(CCC3)C)cc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C21H27N3O2/c1-14-5-4-10-24(12-14)13-17-6-8-18(9-7-17)21(26)23-20-15(2)11-19(25)22-16(20)3/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: MIWCBOWFTRFPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.047758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0456486
• LogD (pH = 7.4): 0.42430794
• Log P: 2.154033
• 摩尔折射率: 106.9668 cm^3
• 极化性: 39.731884 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.18
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4