1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 860643
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)CC1NCCOC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CC1NCCOC1
• InChI: InChI=1S/C18H26N2O4/c1-22-15-2-4-16(5-3-15)24-17-6-9-20(10-7-17)18(21)12-14-13-23-11-8-19-14/h2-5,14,17,19H,6-13H2,1H3
• InChIKey: OAVKSXZDLFNNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(morpholin-3-yl)ethanone
• 别名: 3-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7902951
• LogD (pH = 7.4): -0.073781505
• Log P: 0.49833366
• 摩尔折射率: 90.2851 cm^3
• 极化性: 35.761692 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.31
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5