2-(2-methoxyphenoxy)-N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 792718
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: c1(oc(cc1)C)c1c(CN2CC(CNC(=O)COc3c(OC)cccc3)CCC2)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C27H32N2O4/c1-20-13-14-24(33-20)23-10-4-3-9-22(23)18-29-15-7-8-21(17-29)16-28-27(30)19-32-26-12-6-5-11-25(26)31-2/h3-6,9-14,21H,7-8,15-19H2,1-2H3,(H,28,30)
• InChIKey: HYGHCKPWRFEAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-(2-methoxyphenoxy)-N-({1-[2-(5-methyl-2-furyl)benzyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.983028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5319931
• LogD (pH = 7.4): 2.142969
• Log P: 3.7130902
• 摩尔折射率: 129.2476 cm^3
• 极化性: 51.286976 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.39
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8