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

• ChemBase编号: 848337
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: N1=C(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN4O2/c1-24(20(27)18-8-9-19(26)23-22-18)13-16-3-2-11-25(14-16)12-10-15-4-6-17(21)7-5-15/h4-7,16H,2-3,8-14H2,1H3,(H,23,26)
• InChIKey: YZJJWSYAERMDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.98
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.88

JChem

• 摩尔折射率: 107.1206 cm^3
• 极化性: 41.124435 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.643716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9389089
• LogD (pH = 7.4): 0.58689654
• Log P: 2.3238466