ethyl 1-(benzylcarbamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 356376
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C22H32N2O4/c1-2-27-20(25)22(16-19-10-6-7-15-28-19)11-13-24(14-12-22)21(26)23-17-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,23,26)
• InChIKey: YOOGKGMMBBGLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(benzylcarbamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(benzylcarbamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(benzylamino)carbonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.146454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7246442
• LogD (pH = 7.4): 2.7246442
• Log P: 2.7246442
• 摩尔折射率: 107.939 cm^3
• 极化性: 42.14295 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5