{4-[(4-methoxyphenyl)methyl]-1-(3-methoxypyrazin-2-yl)piperidin-4-yl}methanol

• ChemBase编号: 743019
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(N2CCC(Cc3ccc(cc3)OC)(CC2)CO)c(nccn1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)c1nccnc1OC
• InChI: InChI=1S/C19H25N3O3/c1-24-16-5-3-15(4-6-16)13-19(14-23)7-11-22(12-8-19)17-18(25-2)21-10-9-20-17/h3-6,9-10,23H,7-8,11-14H2,1-2H3
• InChIKey: BQSSFCOTEIEHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(3-methoxypyrazin-2-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(3-methoxypyrazin-2-yl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(3-methoxypyrazin-2-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2544978
• LogD (pH = 7.4): 2.2545505
• Log P: 2.2545512
• 摩尔折射率: 97.3626 cm^3
• 极化性: 37.02109 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.55
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6