1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 822401
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C20H25NO4/c1-15-5-3-7-17(11-15)24-13-16-6-4-10-21(12-16)20(22)19-9-8-18(25-19)14-23-2/h3,5,7-9,11,16H,4,6,10,12-14H2,1-2H3
• InChIKey: NRAYWYGGZPTOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7950528
• LogD (pH = 7.4): 2.7950528
• Log P: 2.7950528
• 摩尔折射率: 96.5099 cm^3
• 极化性: 36.767826 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6