ethyl 2-{1-[3-(morpholin-4-yl)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 667605
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c1-2-26-19(23)15-18-7-3-4-9-22(18)20(24)16-6-5-8-17(14-16)21-10-12-25-13-11-21/h5-6,8,14,18H,2-4,7,9-13,15H2,1H3
• InChIKey: TUBOOMHWWNBCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(morpholin-4-yl)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(morpholin-4-yl)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(4-morpholinyl)benzoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2886105
• LogD (pH = 7.4): 2.2886128
• Log P: 2.2886128
• 摩尔折射率: 100.5468 cm^3
• 极化性: 38.258682 Å^3
• 极化表面积: 59.08 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: 1.07
• LOG S: -2.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6