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

• ChemBase编号: 697893
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: N1=C(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)CCC(=O)N1C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C21H28FN5O2/c1-24-20(28)9-8-19(23-24)21(29)27-10-2-3-18(15-27)26-13-11-25(12-14-26)17-6-4-16(22)5-7-17/h4-7,18H,2-3,8-15H2,1H3
• InChIKey: ZZUMLXNMTABWPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23233917
• LogD (pH = 7.4): 1.4081215
• Log P: 1.7665309
• 摩尔折射率: 109.6699 cm^3
• 极化性: 41.27678 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3