2-methyl-5-(3-{[(1-phenylpiperidin-4-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 784980
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1c(N2CC(CNC3CCN(CC3)c3ccccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=c1cc(cnn1C)N1CCC(C1)CNC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24-21(27)13-20(15-23-24)26-10-7-17(16-26)14-22-18-8-11-25(12-9-18)19-5-3-2-4-6-19/h2-6,13,15,17-18,22H,7-12,14,16H2,1H3
• InChIKey: KGKQTKHSIXFJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[(1-phenylpiperidin-4-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(3-{[(1-phenylpiperidin-4-yl)amino]methyl}pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(3-{[(1-phenylpiperidin-4-yl)amino]methyl}pyrrolidin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0292943
• LogD (pH = 7.4): -1.7375621
• Log P: 1.2215997
• 摩尔折射率: 110.776 cm^3
• 极化性: 41.263374 Å^3
• 极化表面积: 51.18 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5