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

• ChemBase编号: 450407
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1=C(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)CCC(=O)N1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C21H30N4O3/c1-24(21(27)18-7-8-20(26)23-22-18)15-16-9-12-25(13-10-16)14-11-17-5-3-4-6-19(17)28-2/h3-6,16H,7-15H2,1-2H3,(H,23,26)
• InChIKey: KOCRMJCXTZOTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.643045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5911957
• LogD (pH = 7.4): 0.06985518
• Log P: 1.520574
• 摩尔折射率: 108.8778 cm^3
• 极化性: 41.772682 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.29
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6