1-(2-methyloxane-2-carbonyl)-4-(4-methylphenoxy)piperidine

• ChemBase编号: 363177
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)C1(OCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C19H27NO3/c1-15-5-7-16(8-6-15)23-17-9-12-20(13-10-17)18(21)19(2)11-3-4-14-22-19/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: NRSLEZQQNYRLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxane-2-carbonyl)-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-(2-methyloxane-2-carbonyl)-4-(4-methylphenoxy)piperidine
• 别名: 4-(4-methylphenoxy)-1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9036632
• LogD (pH = 7.4): 2.9036632
• Log P: 2.9036632
• 摩尔折射率: 90.3387 cm^3
• 极化性: 35.309757 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.21
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3