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

• ChemBase编号: 643958
• 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(CC2CN(CCc3c(OC)cccc3)CCC2)C)CCC(=O)N1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C21H30N4O3/c1-24(21(27)18-9-10-20(26)23-22-18)14-16-6-5-12-25(15-16)13-11-17-7-3-4-8-19(17)28-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3,(H,23,26)
• InChIKey: VJAKXYXFYCRNDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.64329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6234579
• LogD (pH = 7.4): -0.016336916
• Log P: 1.5621307
• 摩尔折射率: 108.779 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: 3.05
• LOG S: -3.15
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6