N-({1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 758383
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O3/c31-24-14-12-23(28-29-24)13-15-25(32)30-16-4-5-19(18-30)17-27-26(33)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-11,19H,4-5,12-18H2,(H,27,33)(H,29,31)
• InChIKey: UMUAWWUBDSNLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 11.884197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.076459
• LogD (pH = 7.4): 2.0765405
• Log P: 2.0765543
• 摩尔折射率: 127.2278 cm^3
• 极化性: 49.730286 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -6.32
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 7