2-(6-methoxynaphthalen-2-yl)-4-[(1-methylpiperidin-4-yl)methyl]morpholine

• ChemBase编号: 846211
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CC1CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N2O2/c1-23-9-7-17(8-10-23)15-24-11-12-26-22(16-24)20-4-3-19-14-21(25-2)6-5-18(19)13-20/h3-6,13-14,17,22H,7-12,15-16H2,1-2H3
• InChIKey: IPFLQESOGVYKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-[(1-methylpiperidin-4-yl)methyl]morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-[(1-methylpiperidin-4-yl)methyl]morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-[(1-methylpiperidin-4-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3868942
• LogD (pH = 7.4): 0.7762616
• Log P: 3.0751216
• 摩尔折射率: 106.5279 cm^3
• 极化性: 42.946857 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.66
• LOG S: -3.9
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4