2-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 841355
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C19H23N3O3/c1-14-9-10-18(23)22(20-14)13-19(24)21-11-4-3-8-17(21)15-6-5-7-16(12-15)25-2/h5-7,9-10,12,17H,3-4,8,11,13H2,1-2H3
• InChIKey: KCKBJEFWXIKXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[2-(3-methoxyphenyl)-1-piperidinyl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.537437
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5221063
• LogD (pH = 7.4): 1.5221063
• Log P: 1.5221063
• 摩尔折射率: 95.9223 cm^3
• 极化性: 36.394997 Å^3
• 极化表面积: 62.21 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: 1.18
• LOG S: -2.7
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4