6-(3-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 513934
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-23(14-16-6-3-2-4-7-16)18-8-5-13-24(15-18)20(26)12-10-17-9-11-19(25)22-21-17/h2-4,6-7,18H,5,8-15H2,1H3,(H,22,25)
• InChIKey: BUZZLPIGERFRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{3-[benzyl(methyl)amino]-1-piperidinyl}-3-oxopropyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8031273
• LogD (pH = 7.4): -0.11089059
• Log P: 1.2516549
• 摩尔折射率: 101.7192 cm^3
• 极化性: 39.320965 Å^3
• 极化表面积: 65.01 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: 2.25
• LOG S: -2.8
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6