5-(4-{[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 585011
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1c(=O)n(ncc1N1CCC(CNC2Cc3c(ccc(c3)OC)CC2)CC1)C
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C22H30N4O2/c1-25-22(27)13-20(15-24-25)26-9-7-16(8-10-26)14-23-19-5-3-17-4-6-21(28-2)12-18(17)11-19/h4,6,12-13,15-16,19,23H,3,5,7-11,14H2,1-2H3
• InChIKey: XTHCFUIQYBQOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1302696
• LogD (pH = 7.4): -0.83684695
• Log P: 2.1063726
• 摩尔折射率: 112.9378 cm^3
• 极化性: 42.482906 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5