5-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 609946
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(C2CCN(Cc3occc3)CC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N5O2/c1-21-19(25)13-17(14-20-21)24-10-8-23(9-11-24)16-4-6-22(7-5-16)15-18-3-2-12-26-18/h2-3,12-14,16H,4-11,15H2,1H3
• InChIKey: DYDUXJZZIRLARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[1-(2-furylmethyl)-4-piperidinyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5938075
• LogD (pH = 7.4): -1.126733
• Log P: 0.26097187
• 摩尔折射率: 103.0565 cm^3
• 极化性: 38.51834 Å^3
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.08
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4