N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 469001
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CN(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H23N5O2S/c1-15-17-8-2-3-9-18(17)22(30)28(26-15)14-21(29)24-16-7-6-12-27(13-16)23-25-19-10-4-5-11-20(19)31-23/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,24,29)
• InChIKey: PJYHHHTZCBFBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.83098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1527736
• LogD (pH = 7.4): 3.1532264
• Log P: 3.153232
• 摩尔折射率: 119.9693 cm^3
• 极化性: 46.21671 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.57
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4