5-(dimethylamino)-2-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 591704
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H23FN4O2/c1-22(2)16-11-18(25)24(21-12-16)13-19(26)23-9-4-3-8-17(23)14-6-5-7-15(20)10-14/h5-7,10-12,17H,3-4,8-9,13H2,1-2H3
• InChIKey: NCBDSCGKWZRUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.537768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4980274
• LogD (pH = 7.4): 1.4980274
• Log P: 1.4980274
• 摩尔折射率: 98.8932 cm^3
• 极化性: 36.543564 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4