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

• ChemBase编号: 614430
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(CCC1)C)CCOc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-17-3-2-8-20(15-17)11-14-23-19-6-4-18(5-7-19)16-21-9-12-22-13-10-21/h4-7,17H,2-3,8-16H2,1H3
• InChIKey: PAJWZQMQUDFUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.73

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7005851
• LogD (pH = 7.4): 0.934714
• Log P: 2.7724543
• 摩尔折射率: 94.7711 cm^3
• 极化性: 37.238728 Å^3
• 极化表面积: 24.94 Å^2