6-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 632000
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: N1=C(C(=O)N2CCC(Oc3cc(C(=O)N4CCOCC4)ccc3)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O5/c26-19-5-4-18(22-23-19)21(28)24-8-6-16(7-9-24)30-17-3-1-2-15(14-17)20(27)25-10-12-29-13-11-25/h1-3,14,16H,4-13H2,(H,23,26)
• InChIKey: LOFSVOKFNJKFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({4-[3-(4-morpholinylcarbonyl)phenoxy]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09059315
• LogD (pH = 7.4): -0.090614766
• Log P: -0.090592735
• 摩尔折射率: 108.7084 cm^3
• 极化性: 41.36418 Å^3
• 极化表面积: 100.54 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.27
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 4