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

• ChemBase编号: 572686
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCSc1ccccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCSc1ccccc1
• InChI: InChI=1S/C18H24N4OS/c19-13-15-6-8-21(9-7-15)16-12-18(23)22(20-14-16)10-11-24-17-4-2-1-3-5-17/h1-5,12,14-15H,6-11,13,19H2
• InChIKey: UVUFYLGRXVSGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.8027 cm^3
• 极化性: 38.370598 Å^3
• 极化表面积: 61.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5798753
• LogD (pH = 7.4): -1.1672467
• Log P: 1.4443575

Provided by Chembridge

• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.38