[(4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 428049
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2oc(cc2)COC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H28N2O3/c1-22(2)14-16-7-9-17(10-8-16)19-6-4-5-13-23(19)21(24)20-12-11-18(26-20)15-25-3/h7-12,19H,4-6,13-15H2,1-3H3
• InChIKey: DQSHTMDBJOEYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[5-(methoxymethyl)-2-furoyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45367953
• LogD (pH = 7.4): 1.1765792
• Log P: 2.703266
• 摩尔折射率: 103.7328 cm^3
• 极化性: 39.517693 Å^3
• 极化表面积: 45.92 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: 2.48
• LOG S: -3.92
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6