3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase编号: 502780
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1=C(CCC(=O)NC2CN(CCc3ccccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(10-8-17-9-11-20(26)23-22-17)21-18-7-4-13-24(15-18)14-12-16-5-2-1-3-6-16/h1-3,5-6,18H,4,7-15H2,(H,21,25)(H,23,26)
• InChIKey: CCKLCDGERIFEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• 别名: 3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.884707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5347965
• LogD (pH = 7.4): 0.22120205
• Log P: 1.31664
• 摩尔折射率: 101.5775 cm^3
• 极化性: 39.24698 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7