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

• ChemBase编号: 457995
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1=C(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H32N4O2/c1-17-7-4-5-9-19(17)12-14-26-13-6-8-18(16-26)15-24(2)22(28)20-10-11-21(27)25(3)23-20/h4-5,7,9,18H,6,8,10-16H2,1-3H3
• InChIKey: IKWZCJBHJIUQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8967423
• LogD (pH = 7.4): 0.47230935
• Log P: 2.4568994
• 摩尔折射率: 112.2537 cm^3
• 极化性: 42.85179 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.87
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6