2-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 751311
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CC(N(Cc3ccccc3)CC2)CCO)c(C(=O)NC)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1ncccc1C(=O)NC
• InChI: InChI=1S/C20H26N4O2/c1-21-20(26)18-8-5-10-22-19(18)24-12-11-23(17(15-24)9-13-25)14-16-6-3-2-4-7-16/h2-8,10,17,25H,9,11-15H2,1H3,(H,21,26)
• InChIKey: YMISMSYOEGNAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[4-benzyl-3-(2-hydroxyethyl)-1-piperazinyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.099157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74212444
• LogD (pH = 7.4): 0.9956714
• Log P: 1.5336087
• 摩尔折射率: 104.1089 cm^3
• 极化性: 39.14431 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6