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

• ChemBase编号: 561702
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: N1=C(C(=O)N2CC(CNC(=O)c3c4c(ccc3)cccc4)CCC2)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O3/c1-26-21(28)12-11-20(25-26)23(30)27-13-5-6-16(15-27)14-24-22(29)19-10-4-8-17-7-2-3-9-18(17)19/h2-4,7-10,16H,5-6,11-15H2,1H3,(H,24,29)
• InChIKey: HREUUYPXFQUEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-({1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7772129
• LogD (pH = 7.4): 1.7772132
• Log P: 1.7772132
• 摩尔折射率: 114.3401 cm^3
• 极化性: 44.449497 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.84
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4