N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 339901
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2ccccc2)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-27(25(29)22-11-12-22)24(18-19-7-6-10-23(17-19)31-2)20-13-15-28(16-14-20)26(30)21-8-4-3-5-9-21/h3-10,17,20,22,24H,11-16,18H2,1-2H3
• InChIKey: WXMJRIFPEPUKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-[1-(1-benzoyl-4-piperidinyl)-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.680565
• LogD (pH = 7.4): 3.6805658
• Log P: 3.6805658
• 摩尔折射率: 122.3703 cm^3
• 极化性: 47.120552 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6