N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 422765
• 分子式: C18H18ClN5O2S
• 平均质量: 403.88582
• 单一同位素质量: 403.08697352
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cn2nc(ccc2=O)Cl)CCC1
• Canonical SMILES: O=C(Cn1nc(Cl)ccc1=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18ClN5O2S/c19-15-7-8-17(26)24(22-15)11-16(25)20-12-4-3-9-23(10-12)18-21-13-5-1-2-6-14(13)27-18/h1-2,5-8,12H,3-4,9-11H2,(H,20,25)
• InChIKey: VVJPETBSLHUFNU-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-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3-chloro-6-oxopyridazin-1-yl)acetamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(3-chloro-6-oxo-1(6H)-pyridazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.393308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4567127
• LogD (pH = 7.4): 2.4571655
• Log P: 2.4571712
• 摩尔折射率: 104.7178 cm^3
• 极化性: 40.34585 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: 1.23
• LOG S: -5.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4