3-(4-methoxyphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 581396
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C25H32N2O3/c1-29-23-9-7-21(8-10-23)24(20-5-3-2-4-6-20)19-25(28)27-13-11-22(12-14-27)26-15-17-30-18-16-26/h2-10,22,24H,11-19H2,1H3
• InChIKey: ZTQSWFJYUMRDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 4-{1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8524722
• LogD (pH = 7.4): 2.4558928
• Log P: 2.7674298
• 摩尔折射率: 119.2146 cm^3
• 极化性: 46.510197 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5