1-{1-[5-(methoxymethyl)furan-2-carbonyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 694833
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H24N2O3/c1-12-5-3-4-8-18(12)13-9-17(10-13)16(19)15-7-6-14(21-15)11-20-2/h6-7,12-13H,3-5,8-11H2,1-2H3
• InChIKey: ILNORZUWXRMEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-{1-[5-(methoxymethyl)-2-furoyl]azetidin-3-yl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68664855
• LogD (pH = 7.4): 0.9491594
• Log P: 1.3010906
• 摩尔折射率: 81.0464 cm^3
• 极化性: 31.063324 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.6
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4