2-{1-[(3-methoxyphenyl)methyl]-4-(3-methoxypyrazin-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 617511
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(c2c(nccn2)OC)CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1nccnc1OC
• InChI: InChI=1S/C19H26N4O3/c1-25-17-5-3-4-15(12-17)13-22-9-10-23(14-16(22)6-11-24)18-19(26-2)21-8-7-20-18/h3-5,7-8,12,16,24H,6,9-11,13-14H2,1-2H3
• InChIKey: NCWAMPJFHKCFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-(3-methoxypyrazin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-(3-methoxypyrazin-2-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(3-methoxy-2-pyrazinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12393515
• LogD (pH = 7.4): 1.3303257
• Log P: 1.5207348
• 摩尔折射率: 101.2168 cm^3
• 极化性: 38.62295 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.75
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7