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

• ChemBase编号: 608670
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-15-5-4-6-18(11-15)27-17-7-9-23(10-8-17)20(26)14-24-19(25)12-16(13-21-24)22(2)3/h4-6,11-13,17H,7-10,14H2,1-3H3
• InChIKey: DNXSHVLTXYSEJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614109
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8863517
• LogD (pH = 7.4): 0.8863518
• Log P: 0.8863518
• 摩尔折射率: 105.2774 cm^3
• 极化性: 39.306885 Å^3
• 极化表面积: 65.45 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: 1.89
• LOG S: -3.52
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5