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

• ChemBase编号: 541368
• 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(sc2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1csc(n1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H33N3O3S/c1-16(22-15-31-17(2)26-22)25-24(28)21-14-20(29-3)8-9-23(21)30-19-10-12-27(13-11-19)18-6-4-5-7-18/h8-9,14-16,18-19H,4-7,10-13H2,1-3H3,(H,25,28)
• InChIKey: QEGXPAVJLRNTFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.628879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10346593
• LogD (pH = 7.4): 1.2178435
• Log P: 3.2702944
• 摩尔折射率: 123.0572 cm^3
• 极化性: 47.65848 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: -5.64
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6