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

• ChemBase编号: 381883
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C22H32N2O6/c1-4-29-21(25)14-17-15-28-12-11-24(17)22(26)16-5-6-19(20(13-16)27-3)30-18-7-9-23(2)10-8-18/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3
• InChIKey: JNHPQGJZRVPEMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7878313
• LogD (pH = 7.4): -0.028175302
• Log P: 1.0416665
• 摩尔折射率: 112.3537 cm^3
• 极化性: 43.711178 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.96
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 5