4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase编号: 514156
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCCN1CCCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c1-22-19-15-17(16-21-9-12-23-13-10-21)5-6-18(19)24-14-11-20-7-3-2-4-8-20/h5-6,15H,2-4,7-14,16H2,1H3
• InChIKey: VBRNMGWJBZOMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: 4-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3767382
• LogD (pH = 7.4): 1.1186328
• Log P: 2.2498102
• 摩尔折射率: 96.7627 cm^3
• 极化性: 37.9055 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.27
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7