(2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol

• ChemBase编号: 521149
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(c2c(CO)cccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H23N3O/c1-20-8-10-21(11-9-20)13-15-6-7-18(19-12-15)17-5-3-2-4-16(17)14-22/h2-7,12,22H,8-11,13-14H2,1H3
• InChIKey: DCPMSIFUORBVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol
• IUPAC传统名: (2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol
• 别名: (2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol

理论计算性质

JChem

• 摩尔折射率: 90.074 cm^3
• 极化性: 36.274975 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.090557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8584875
• LogD (pH = 7.4): 0.9160665
• Log P: 1.8098156

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.49