{4-[(6-methoxynaphthalen-2-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 674255
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(CN(Cc2cc3c(cc(cc3)OC)cc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C18H24N2O2/c1-19-7-8-20(12-17(19)13-21)11-14-3-4-16-10-18(22-2)6-5-15(16)9-14/h3-6,9-10,17,21H,7-8,11-13H2,1-2H3
• InChIKey: YODWOBBIFVMLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(6-methoxynaphthalen-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(6-methoxynaphthalen-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(6-methoxy-2-naphthyl)methyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8193502
• LogD (pH = 7.4): 0.9476603
• Log P: 1.9632328
• 摩尔折射率: 89.5267 cm^3
• 极化性: 36.22787 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4