4-(4-methoxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 726916
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H34N2O3/c1-18(23-14-16-27-17-15-23)20-10-12-24(13-11-20)22(25)5-3-4-19-6-8-21(26-2)9-7-19/h6-9,18,20H,3-5,10-17H2,1-2H3
• InChIKey: WNYQZUXYHYBYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07582348
• LogD (pH = 7.4): 1.8492334
• Log P: 2.6683512
• 摩尔折射率: 108.4088 cm^3
• 极化性: 42.437393 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7