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

• ChemBase编号: 770803
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c26-15-14-24-10-12-25(13-11-24)19-7-6-17(16-23-19)20(27)22-9-3-5-18-4-1-2-8-21-18/h1-2,4,6-8,16,26H,3,5,9-15H2,(H,22,27)
• InChIKey: YTFFQNIHDXUNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.568118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0008801
• LogD (pH = 7.4): 0.56952244
• Log P: 0.8033552
• 摩尔折射率: 106.3486 cm^3
• 极化性: 40.091335 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.73
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8