2-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 636152
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-15-12-19(24)23(21-16(15)2)13-20(25)22-10-8-18(9-11-22)26-14-17-6-4-3-5-7-17/h3-7,12,18H,8-11,13-14H2,1-2H3
• InChIKey: MNTMGIFWRIHQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.613769
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1263809
• LogD (pH = 7.4): 1.1263809
• Log P: 1.1263809
• 摩尔折射率: 100.4795 cm^3
• 极化性: 38.2491 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5