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

• ChemBase编号: 434813
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1=C(CCC(=O)N(C2CN(CCCc3ccccc3)CCC2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O2/c1-25(22(28)14-12-19-11-13-21(27)24-23-19)20-10-6-16-26(17-20)15-5-9-18-7-3-2-4-8-18/h2-4,7-8,20H,5-6,9-17H2,1H3,(H,24,27)
• InChIKey: KZWWPZLLPZJZED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8850155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1417701
• LogD (pH = 7.4): 0.50997996
• Log P: 1.9848847
• 摩尔折射率: 111.0752 cm^3
• 极化性: 42.929928 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.01
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 8