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

• ChemBase编号: 390442
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-16-15-25(13-12-24(16)2)19-9-8-17(14-23-19)20(26)22-11-5-7-18-6-3-4-10-21-18/h3-4,6,8-10,14,16H,5,7,11-13,15H2,1-2H3,(H,22,26)
• InChIKey: LYOPWXBFCGOPLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31376457
• LogD (pH = 7.4): 1.4401633
• Log P: 1.9100323
• 摩尔折射率: 104.4751 cm^3
• 极化性: 39.467648 Å^3
• 极化表面积: 61.36 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: 1.37
• LOG S: -4.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6