N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 407883
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1=C(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)CCC(=O)N1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1=NNC(=O)CC1)CC(C)C
• InChI: InChI=1S/C23H34N4O3/c1-17(2)14-27(23(29)20-8-9-22(28)25-24-20)15-18-10-12-26(13-11-18)16-19-6-4-5-7-21(19)30-3/h4-7,17-18H,8-16H2,1-3H3,(H,25,28)
• InChIKey: PIIUPOQWAOYLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.642534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31748003
• LogD (pH = 7.4): 1.4472516
• Log P: 2.476216
• 摩尔折射率: 117.867 cm^3
• 极化性: 45.524044 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.29
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6