1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 832747
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-4-9-17(23-22-13)21-19(26)15-7-5-14(6-8-15)11-24-10-2-3-16(12-24)18(20)25/h4-9,16H,2-3,10-12H2,1H3,(H2,20,25)(H,21,23,26)
• InChIKey: WDHIVISZJDTEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(4-{[(6-methylpyridazin-3-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1633852
• LogD (pH = 7.4): -0.5075046
• Log P: 0.9569882
• 摩尔折射率: 102.7957 cm^3
• 极化性: 37.819386 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5