2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 710226
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C(=O)(c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(C(c1nocc1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H33N3O4/c1-17(22-12-15-30-25-22)26(2)24(28)21-16-20(29-3)8-9-23(21)31-19-10-13-27(14-11-19)18-6-4-5-7-18/h8-9,12,15-19H,4-7,10-11,13-14H2,1-3H3
• InChIKey: SALFAKUFGNXYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[1-(3-isoxazolyl)ethyl]-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29602242
• LogD (pH = 7.4): 1.0250546
• Log P: 3.0766582
• 摩尔折射率: 119.7468 cm^3
• 极化性: 45.94984 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.77
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6