N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 640878
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-22(19(26)17-9-10-18(25)23(2)21-17)15-7-5-11-24(13-15)12-14-6-3-4-8-16(14)20/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3
• InChIKey: WSXWIUQBHOTWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.029083155
• LogD (pH = 7.4): 1.5707088
• Log P: 1.8781662
• 摩尔折射率: 98.8039 cm^3
• 极化性: 36.922096 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.04
• LOG S: -2.83
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4