6-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 729871
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2ccc(=O)n(n2)C)C)ccc1OC
• InChI: InChI=1S/C22H30N4O4/c1-24(13-11-16-7-9-19(29-3)20(14-16)30-4)17-6-5-12-26(15-17)22(28)18-8-10-21(27)25(2)23-18/h7-10,14,17H,5-6,11-13,15H2,1-4H3
• InChIKey: FGWDDIZYBFYHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methylpyridazin-3-one
• 别名: 6-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.439036
• LogD (pH = 7.4): 0.19796528
• Log P: 1.7087829
• 摩尔折射率: 116.2689 cm^3
• 极化性: 44.05885 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.8
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5