2-[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 543134
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CC(N(CC1)CCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C21H28N4O2/c1-16-7-8-19(20(22)27)21(23-16)25-13-12-24(18(15-25)10-14-26)11-9-17-5-3-2-4-6-17/h2-8,18,26H,9-15H2,1H3,(H2,22,27)
• InChIKey: OAVLDJFRDRYRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.042256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89223003
• LogD (pH = 7.4): 0.943198
• Log P: 1.7299639
• 摩尔折射率: 108.5587 cm^3
• 极化性: 40.835094 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 7