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

• ChemBase编号: 770610
• 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)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=C(C)OCCO1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClNO5/c1-3-26-20(25)21(13-16-6-4-7-17(22)12-16)8-5-9-23(14-21)19(24)18-15(2)27-10-11-28-18/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3
• InChIKey: JMQNVDDZVMZQJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.660907
• LogD (pH = 7.4): 2.6609075
• Log P: 2.6609075
• 摩尔折射率: 107.952 cm^3
• 极化性: 41.526222 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: 4.8
• LOG S: -4.02
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4