ethyl 1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 445812
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1coc2c(c1=O)cc(cc2)C)CCc1ccccc1
• InChI: InChI=1S/C27H31NO4/c1-3-31-26(30)27(12-11-21-7-5-4-6-8-21)13-15-28(16-14-27)18-22-19-32-24-10-9-20(2)17-23(24)25(22)29/h4-10,17,19H,3,11-16,18H2,1-2H3
• InChIKey: BMHYVFYWZYHGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-methyl-4-oxochromen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.743712
• LogD (pH = 7.4): 5.0409093
• Log P: 5.161196
• 摩尔折射率: 125.8855 cm^3
• 极化性: 48.79023 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.06
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6