2-[(4-methoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]morpholine

• ChemBase编号: 331479
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2nc(ccc2)C)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H24N2O2/c1-15-4-3-5-17(20-15)13-21-10-11-23-19(14-21)12-16-6-8-18(22-2)9-7-16/h3-9,19H,10-14H2,1-2H3
• InChIKey: MYLLFBJYHHAPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]morpholine
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]morpholine
• 别名: 2-(4-methoxybenzyl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8413883
• LogD (pH = 7.4): 2.5808718
• Log P: 2.6065419
• 摩尔折射率: 91.0886 cm^3
• 极化性: 35.770523 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.69
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4