N-[(3-methoxyphenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 750741
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cnncc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C21H26N4O3/c1-28-19-6-2-4-17(12-19)13-22-20(26)8-7-16-5-3-11-25(15-16)21(27)18-9-10-23-24-14-18/h2,4,6,9-10,12,14,16H,3,5,7-8,11,13,15H2,1H3,(H,22,26)
• InChIKey: HDUQJGKONHKNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.055271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.841559
• LogD (pH = 7.4): 0.8415656
• Log P: 0.84156567
• 摩尔折射率: 107.9119 cm^3
• 极化性: 40.55603 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.89
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7