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

• ChemBase编号: 499679
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(C(=O)NC(c2nc(cs2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1scc(n1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H33N3O3S/c1-16-15-31-24(25-16)17(2)26-23(28)21-14-20(29-3)8-9-22(21)30-19-10-12-27(13-11-19)18-6-4-5-7-18/h8-9,14-15,17-19H,4-7,10-13H2,1-3H3,(H,26,28)
• InChIKey: JSKGBWVGTCLVPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5496855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10273136
• LogD (pH = 7.4): 1.2178774
• Log P: 3.2702944
• 摩尔折射率: 123.0572 cm^3
• 极化性: 47.65896 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.7
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6