N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 361768
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1=C(CCC(=O)NCC2CN(C3CCCC3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C(CCC1=NNC(=O)CC1)NCC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c23-17(9-7-15-8-10-18(24)21-20-15)19-12-14-4-3-11-22(13-14)16-5-1-2-6-16/h14,16H,1-13H2,(H,19,23)(H,21,24)
• InChIKey: OVXLIWUFAOXIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.889362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.750138
• LogD (pH = 7.4): -1.7843761
• Log P: 0.6208476
• 摩尔折射率: 93.5631 cm^3
• 极化性: 36.375965 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.65
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6