N-cyclopropyl-1-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 780668
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1)NC1CC1
• InChI: InChI=1S/C19H27N5O3/c25-17-6-5-16(21-22-17)19(27)23-10-7-15(8-11-23)24-9-1-2-13(12-24)18(26)20-14-3-4-14/h5-6,13-15H,1-4,7-12H2,(H,20,26)(H,22,25)
• InChIKey: GJADHWFYMLBCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.905118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9343328
• LogD (pH = 7.4): -2.6229749
• Log P: -1.0542591
• 摩尔折射率: 101.457 cm^3
• 极化性: 38.496803 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: -1.37
• LOG S: -2.06
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4