N-ethyl-6-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 644926
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CCN(Cc2c(c(c(cc2)OC)C)C)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H30N4O2/c1-5-23-22(27)18-7-9-21(24-14-18)26-12-10-25(11-13-26)15-19-6-8-20(28-4)17(3)16(19)2/h6-9,14H,5,10-13,15H2,1-4H3,(H,23,27)
• InChIKey: GAJWAJFEZVYQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(4-methoxy-2,3-dimethylbenzyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1713517
• LogD (pH = 7.4): 2.8737628
• Log P: 3.3299632
• 摩尔折射率: 114.5752 cm^3
• 极化性: 42.72821 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.7
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6