1-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 620916
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Cn1ncc(cc1=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-23(2)17-12-18(26)25(22-13-17)14-19(27)24-10-8-20(15-21,9-11-24)16-6-4-3-5-7-16/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: KVUVYTLDEMNVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]acetyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.61465
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5415969
• LogD (pH = 7.4): 0.541597
• Log P: 0.541597
• 摩尔折射率: 104.2092 cm^3
• 极化性: 38.544758 Å^3
• 极化表面积: 80.01 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: 0.87
• LOG S: -2.87
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 4