2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 411611
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H26N4O3/c1-27-17-5-2-4-15(12-17)13-23-9-10-24(14-16(23)7-11-25)20-18(19(21)26)6-3-8-22-20/h2-6,8,12,16,25H,7,9-11,13-14H2,1H3,(H2,21,26)
• InChIKey: XYUVKHYXMIRABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.739479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.77122086
• LogD (pH = 7.4): 0.84176654
• Log P: 1.1522613
• 摩尔折射率: 105.6754 cm^3
• 极化性: 39.82722 Å^3
• 极化表面积: 91.92 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.5
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7