1-(2-methylfuran-3-carbonyl)-4-(3-methylphenoxy)piperidine

• ChemBase编号: 646872
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)c(occ1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H21NO3/c1-13-4-3-5-16(12-13)22-15-6-9-19(10-7-15)18(20)17-8-11-21-14(17)2/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3
• InChIKey: ULZFJNSSDKESDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylfuran-3-carbonyl)-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-4-(3-methylphenoxy)piperidine
• 别名: 1-(2-methyl-3-furoyl)-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7766776
• LogD (pH = 7.4): 2.7766776
• Log P: 2.7766776
• 摩尔折射率: 85.6183 cm^3
• 极化性: 32.31187 Å^3
• 极化表面积: 42.68 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: 3.35
• LOG S: -4.24
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3