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

• ChemBase编号: 613122
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H26N4O2/c1-15-4-6-16(7-5-15)13-23-10-11-24(14-17(23)8-12-25)20-18(19(21)26)3-2-9-22-20/h2-7,9,17,25H,8,10-14H2,1H3,(H2,21,26)
• InChIKey: MFORUZGRKXFPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43709663
• LogD (pH = 7.4): 1.2972424
• Log P: 1.823354
• 摩尔折射率: 104.2534 cm^3
• 极化性: 39.06722 Å^3
• 极化表面积: 82.69 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: 1.24
• LOG S: -2.84
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6