2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(oxan-4-yl)ethyl]benzamide

• ChemBase编号: 628791
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: c1(C(=O)N(CCC2CCOCC2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CCC1CCOCC1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H36N2O5/c1-26(12-7-18-10-15-31-16-11-18)25(29)22-17-21(30-2)5-6-23(22)32-20-8-13-27(14-9-20)24(28)19-3-4-19/h5-6,17-20H,3-4,7-16H2,1-2H3
• InChIKey: AWLLOVQEXFTMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(oxan-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(oxan-4-yl)ethyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7777939
• LogD (pH = 7.4): 1.7777941
• Log P: 1.7777941
• 摩尔折射率: 122.9492 cm^3
• 极化性: 47.399902 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -3.54
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7