6-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 382005
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)15-3-1-4-16(13-15)27-9-11-28(12-10-27)17-5-2-8-29(14-17)20(31)18-6-7-19(30)26-25-18/h1,3-4,13,17H,2,5-12,14H2,(H,26,30)
• InChIKey: ZSRFTOJKCRGNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)carbonyl]-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25206077
• LogD (pH = 7.4): 1.9034826
• Log P: 2.2780013
• 摩尔折射率: 110.5305 cm^3
• 极化性: 40.86838 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.82
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3