2-(4-ethoxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 534870
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-3-26-20-6-4-18(5-7-20)16-21(24)23-10-8-19(9-11-23)17(2)22-12-14-25-15-13-22/h4-7,17,19H,3,8-16H2,1-2H3
• InChIKey: BHSURDMIXCQCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{1-[(4-ethoxyphenyl)acetyl]-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): -0.45650575
• LogD (pH = 7.4): 1.316904
• Log P: 2.1360219
• 摩尔折射率: 103.9554 cm^3
• 极化性: 40.59388 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: 2.45
• LOG S: -3.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6