N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 326622
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NC(Cc2scnc2)C)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC(Cc1cncs1)C
• InChI: InChI=1S/C28H36N4O2S/c1-21(17-26-19-29-20-35-26)31-24-12-15-32(16-13-24)25-9-7-22(8-10-25)18-28(33)30-14-11-23-5-3-4-6-27(23)34-2/h3-10,19-21,24,31H,11-18H2,1-2H3,(H,30,33)
• InChIKey: IMUASKUXDLHEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6410008
• LogD (pH = 7.4): 1.5286291
• Log P: 3.8559341
• 摩尔折射率: 143.3896 cm^3
• 极化性: 54.968624 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -5.87
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10