N-[(2-chlorophenyl)methyl]-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 449356
• 分子式: C21H27ClN4O3
• 平均质量: 418.91708
• 单一同位素质量: 418.17716842
• SMILES: N1=C(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C21H27ClN4O3/c1-25-20(28)11-9-18(24-25)21(29)26-12-4-5-15(14-26)8-10-19(27)23-13-16-6-2-3-7-17(16)22/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,23,27)
• InChIKey: XYNHFPLJQYWXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-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: 14.80853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9308656
• LogD (pH = 7.4): 1.9308659
• Log P: 1.9308659
• 摩尔折射率: 111.2919 cm^3
• 极化性: 42.763626 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: 2.53
• LOG S: -4.62
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6