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

• ChemBase编号: 388325
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-15(2)22-6-4-16(5-7-22)12-19(26)24-10-8-23(9-11-24)17-13-18(25)21(3)20-14-17/h13-16H,4-12H2,1-3H3
• InChIKey: YCBRVNPMFOCCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-(1-isopropylpiperidin-4-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(1-isopropyl-4-piperidinyl)acetyl]-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): -3.2097485
• LogD (pH = 7.4): -1.7996265
• Log P: 0.12495062
• 摩尔折射率: 104.3419 cm^3
• 极化性: 39.114304 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4