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

• ChemBase编号: 378831
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H30N4O2/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/h4-5,7,9-11,18H,6,8,12-16H2,1-3H3
• InChIKey: MCUIRQJKSJSPNT-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-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxopyridazine-3-carboxamide
• 别名: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7713403
• LogD (pH = 7.4): 0.5977114
• Log P: 2.5823014
• 摩尔折射率: 113.3237 cm^3
• 极化性: 42.610394 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: 1.0
• LOG S: -3.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6