6-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 377850
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1=C(C(=O)N2CC(Cc3ccc(F)cc3)(CO)CCC2)CCC(=O)N1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=NNC(=O)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c19-14-4-2-13(3-5-14)10-18(12-23)8-1-9-22(11-18)17(25)15-6-7-16(24)21-20-15/h2-5,23H,1,6-12H2,(H,21,24)
• InChIKey: IJXAWEHCPBUFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[3-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2113469
• LogD (pH = 7.4): 1.2113253
• Log P: 1.2113473
• 摩尔折射率: 90.4767 cm^3
• 极化性: 34.467876 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 1.24
• LOG S: -3.71
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4