5-[4-(aminomethyl)piperidin-1-yl]-2-(2-phenylethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 583965
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCc1ccccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c19-13-16-6-9-21(10-7-16)17-12-18(23)22(20-14-17)11-8-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13,19H2
• InChIKey: UVCIUCZIAHFXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-phenylethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-phenylethyl)pyridazin-3-one
• 别名: 5-[4-(aminomethyl)-1-piperidinyl]-2-(2-phenylethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7369945
• LogD (pH = 7.4): -1.3243649
• Log P: 1.2872393
• 摩尔折射率: 94.1192 cm^3
• 极化性: 35.32721 Å^3
• 极化表面积: 61.93 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: 1.43
• LOG S: -2.7
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5