3-[2-(2-methylphenyl)ethyl]-1-(oxane-4-carbonyl)piperidine

• ChemBase编号: 674938
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: N1(C(=O)C2CCOCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C20H29NO2/c1-16-5-2-3-7-18(16)9-8-17-6-4-12-21(15-17)20(22)19-10-13-23-14-11-19/h2-3,5,7,17,19H,4,6,8-15H2,1H3
• InChIKey: XOAHGMLCAOWPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.58977
• LogD (pH = 7.4): 3.5897713
• Log P: 3.5897713
• 摩尔折射率: 93.9618 cm^3
• 极化性: 36.40299 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.79
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4