6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 384291
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1=C(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)CCC(=O)N1C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C22H31N5O3/c1-24-21(28)10-9-18(23-24)22(29)27-11-5-6-17(16-27)25-12-14-26(15-13-25)19-7-3-4-8-20(19)30-2/h3-4,7-8,17H,5-6,9-16H2,1-2H3
• InChIKey: JZURRGUTMSIYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37996906
• LogD (pH = 7.4): 1.1897161
• Log P: 1.4661577
• 摩尔折射率: 115.9167 cm^3
• 极化性: 44.112484 Å^3
• 极化表面积: 68.69 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: 1.9
• LOG S: -3.34
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 3