3-(1,3-benzothiazol-2-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 324963
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H26N2O3S/c1-16-14-18(29-2)9-10-19(16)24(28)17-6-5-13-26(15-17)23(27)12-11-22-25-20-7-3-4-8-21(20)30-22/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3
• InChIKey: KTYSSLCCWOPTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.679876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0407124
• LogD (pH = 7.4): 4.040815
• Log P: 4.040816
• 摩尔折射率: 117.6277 cm^3
• 极化性: 46.60318 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.75
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5