ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 547172
• 分子式: C22H31NO5
• 平均质量: 389.48524
• 单一同位素质量: 389.2202231
• SMILES: C1(C(=O)OCC)(CN(CC2=Cc3c(OC2)ccc(c3)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC1=Cc2c(OC1)ccc(c2)OC)C(=O)OCC
• InChI: InChI=1S/C22H31NO5/c1-4-27-21(24)22(9-11-25-2)8-5-10-23(16-22)14-17-12-18-13-19(26-3)6-7-20(18)28-15-17/h6-7,12-13H,4-5,8-11,14-16H2,1-3H3
• InChIKey: MGLNVGGFNLIOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1138405
• LogD (pH = 7.4): 1.6561322
• Log P: 2.629134
• 摩尔折射率: 109.1686 cm^3
• 极化性: 42.506496 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.48
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5