6-(3-ethyl-4-methylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 675375
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-3-19-16-26(14-13-25(19)2)20-10-9-17(15-24-20)21(27)23-12-6-8-18-7-4-5-11-22-18/h4-5,7,9-11,15,19H,3,6,8,12-14,16H2,1-2H3,(H,23,27)
• InChIKey: GUQONESVNINPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethyl-4-methylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-ethyl-4-methylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(3-ethyl-4-methyl-1-piperazinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07606456
• LogD (pH = 7.4): 1.738408
• Log P: 2.4325547
• 摩尔折射率: 108.9991 cm^3
• 极化性: 41.309994 Å^3
• 极化表面积: 61.36 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: 1.9
• LOG S: -4.77
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6