3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 496065
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c1(nc2c(s1)cccc2)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3O2S/c1-16-14-18(28-2)10-11-19(16)24-22(27)12-9-17-6-5-13-26(15-17)23-25-20-7-3-4-8-21(20)29-23/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,24,27)
• InChIKey: SOMBTTWVWJVTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4795866
• LogD (pH = 7.4): 5.4800463
• Log P: 5.480052
• 摩尔折射率: 118.2933 cm^3
• 极化性: 45.82722 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5