1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 391002
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2oc(cc2)C)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H28N2O4/c1-16-4-8-20(28-16)15-23(2)22(26)18-7-11-21(25)24(14-18)13-12-17-5-9-19(27-3)10-6-17/h4-6,8-10,18H,7,11-15H2,1-3H3
• InChIKey: ZNXZKCBPQPFRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9474409
• LogD (pH = 7.4): 1.9474411
• Log P: 1.9474411
• 摩尔折射率: 107.4411 cm^3
• 极化性: 41.179844 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.96
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6