N-(3-chloro-4-methoxyphenyl)-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 611417
• 分子式: C21H27ClN4O4
• 平均质量: 434.91648
• 单一同位素质量: 434.17208304
• SMILES: N1=C(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)CCC(=O)N1C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C21H27ClN4O4/c1-25-20(28)10-7-17(24-25)21(29)26-11-3-4-14(13-26)5-9-19(27)23-15-6-8-18(30-2)16(22)12-15/h6,8,12,14H,3-5,7,9-11,13H2,1-2H3,(H,23,27)
• InChIKey: OETHVHXHEIRDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.06629
• LogD (pH = 7.4): 2.06629
• Log P: 2.06629
• 摩尔折射率: 114.7009 cm^3
• 极化性: 43.48515 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.1
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5