4-{1-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 699872
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN2CCC(COc3ccc(cc3)OC)CC2)(C)C)CCOCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2,23-12-14-25-15-13-23)17-22-10-8-18(9-11-22)16-26-20-6-4-19(24-3)5-7-20/h4-7,18H,8-17H2,1-3H3
• InChIKey: KJDCLSVBJCXAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-(2-{4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}-1,1-dimethylethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8510635
• LogD (pH = 7.4): 0.21581297
• Log P: 2.642606
• 摩尔折射率: 105.4041 cm^3
• 极化性: 41.593517 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: 3.3
• LOG S: -3.65
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7