3-{1-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 845326
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C21H25ClN4O3/c1-15-3-2-4-17(13-15)23-19(27)7-5-16-9-11-25(12-10-16)21(29)14-26-20(28)8-6-18(22)24-26/h2-4,6,8,13,16H,5,7,9-12,14H2,1H3,(H,23,27)
• InChIKey: WUZJFKJXNDVYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(3-chloro-6-oxopyridazin-1-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(3-chloro-6-oxo-1(6H)-pyridazinyl)acetyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.201594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1350462
• LogD (pH = 7.4): 2.135046
• Log P: 2.1350462
• 摩尔折射率: 114.2182 cm^3
• 极化性: 42.409794 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.18
• LOG S: -5.74
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6