N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 622464
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C25H26N4O3/c1-28-23(30)14-13-22(27-28)25(32)29-15-5-6-18(17-29)16-26-24(31)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-14,18H,5-6,15-17H2,1H3,(H,26,31)
• InChIKey: IDIVOSZVPJHKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5603633
• LogD (pH = 7.4): 2.5603638
• Log P: 2.5603638
• 摩尔折射率: 124.0961 cm^3
• 极化性: 47.64728 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -6.56
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5