1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 421869
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1=C(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)CCC(=O)N1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C19H31N5O3/c1-13(2)20-18(26)14-5-9-23(10-6-14)15-7-11-24(12-8-15)19(27)16-3-4-17(25)22-21-16/h13-15H,3-12H2,1-2H3,(H,20,26)(H,22,25)
• InChIKey: AOWFXOABBJPHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.644192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8524141
• LogD (pH = 7.4): -2.414398
• Log P: -0.53226274
• 摩尔折射率: 102.4972 cm^3
• 极化性: 39.460968 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.68
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4