ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 430132
• 分子式: C21H26ClNO5
• 平均质量: 407.88784
• 单一同位素质量: 407.14995062
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1=C(C)OCCO1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClNO5/c1-3-26-20(25)21(14-16-6-4-5-7-17(16)22)8-10-23(11-9-21)19(24)18-15(2)27-12-13-28-18/h4-7H,3,8-14H2,1-2H3
• InChIKey: SCWFBWFJVVHCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5049996
• LogD (pH = 7.4): 2.505
• Log P: 2.505
• 摩尔折射率: 108.106 cm^3
• 极化性: 41.52861 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.7
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4