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

• ChemBase编号: 525656
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-23-11-13-24(14-12-23)18-8-7-16(15-22-18)19(25)21-10-4-6-17-5-2-3-9-20-17/h2-3,5,7-9,15H,4,6,10-14H2,1H3,(H,21,25)
• InChIKey: MFAANHOIAZWWEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4679273
• LogD (pH = 7.4): 1.1843693
• Log P: 1.4934572
• 摩尔折射率: 100.0563 cm^3
• 极化性: 37.62572 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: 1.02
• LOG S: -4.08
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6