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

• ChemBase编号: 432690
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1c(N2CCN(C(=O)C3CN(Cc4occc4)CCC3)CC2)cn[nH]c1=O
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H25N5O3/c25-18-11-16(12-20-21-18)23-6-8-24(9-7-23)19(26)15-3-1-5-22(13-15)14-17-4-2-10-27-17/h2,4,10-12,15H,1,3,5-9,13-14H2,(H,21,25)
• InChIKey: AFKSTIJEIVNFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-(4-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.385873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0439281
• LogD (pH = 7.4): -1.3045149
• Log P: -0.26917267
• 摩尔折射率: 102.5522 cm^3
• 极化性: 38.237133 Å^3
• 极化表面积: 81.39 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: 1
• Log P: -0.08
• LOG S: -3.15
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 4