1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 680897
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)C(N1CCN(CC1)C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H31N3O3/c1-16(22-14-12-21(2)13-15-22)20(24)23-10-8-17(9-11-23)26-19-7-5-4-6-18(19)25-3/h4-7,16-17H,8-15H2,1-3H3
• InChIKey: OZSBHRQGKOPCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-1-methyl-2-oxoethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99136627
• LogD (pH = 7.4): 0.7224257
• Log P: 1.218986
• 摩尔折射率: 102.6797 cm^3
• 极化性: 40.26833 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5