1-methyl-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 862430
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(C(=O)NC2CN(CCc3ccccc3)CCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-22-18(24)10-9-17(21-22)19(25)20-16-8-5-12-23(14-16)13-11-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-14H2,1H3,(H,20,25)
• InChIKey: SNJRCYOBYRBJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.3226385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98555714
• LogD (pH = 7.4): 0.7801308
• Log P: 1.8004494
• 摩尔折射率: 98.4458 cm^3
• 极化性: 37.16416 Å^3
• 极化表面积: 65.01 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: 1.58
• LOG S: -4.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5