4-(4-chlorophenoxy)-N-ethyl-N-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 790442
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N(C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)C1CCOCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-2-22(16-7-13-24-14-8-16)18(23)19(9-11-21-12-10-19)25-17-5-3-15(20)4-6-17/h3-6,16,21H,2,7-14H2,1H3
• InChIKey: AJSOWQGEXRPOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-ethyl-N-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-ethyl-N-(oxan-4-yl)piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-ethyl-N-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4592471
• LogD (pH = 7.4): -0.4484744
• Log P: 1.7279115
• 摩尔折射率: 98.4465 cm^3
• 极化性: 38.788074 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5