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

• ChemBase编号: 696449
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)C(CN1CCOCC1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C(CN1CCOCC1)C
• InChI: InChI=1S/C20H30N2O4/c1-16(15-21-11-13-25-14-12-21)20(23)22-9-7-17(8-10-22)26-19-6-4-3-5-18(19)24-2/h3-6,16-17H,7-15H2,1-2H3
• InChIKey: LHSXZUCRKXJHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5754092
• LogD (pH = 7.4): 1.0395432
• Log P: 1.3646008
• 摩尔折射率: 100.4841 cm^3
• 极化性: 39.440434 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6