2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 501962
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-22(2)17-10-18(25)24(21-11-17)13-19(26)23-9-3-4-15(12-23)14-5-7-16(20)8-6-14/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3
• InChIKey: VSUKVTXCVOQPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.610051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6739067
• LogD (pH = 7.4): 1.6739068
• Log P: 1.6739068
• 摩尔折射率: 103.7654 cm^3
• 极化性: 38.73806 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: 2.4
• LOG S: -3.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4