N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 656491
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C30H38N4O3/c1-21-8-5-11-28(23(21)3)34-15-13-33(14-16-34)20-25-9-6-10-26(19-25)37-17-7-12-31-29(35)27-18-22(2)24(4)32-30(27)36/h5-6,8-11,18-19H,7,12-17,20H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: DFXMPINVZWAAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6630619
• LogD (pH = 7.4): 3.3775675
• Log P: 3.8767612
• 摩尔折射率: 151.5309 cm^3
• 极化性: 56.73729 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -7.37
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 9