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

• ChemBase编号: 820123
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C20H25ClN4O2/c1-23(20(27)15-25-19(26)10-9-18(21)22-25)17-8-5-12-24(14-17)13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,17H,5,8,11-15H2,1H3
• InChIKey: LJAZFOQJVDEJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.601484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9961684
• LogD (pH = 7.4): 0.7283826
• Log P: 1.9783854
• 摩尔折射率: 107.9396 cm^3
• 极化性: 40.862247 Å^3
• 极化表面积: 56.22 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: 1.18
• LOG S: -3.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6