N-(4-methoxy-2-methylphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 351466
• 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)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C21H26N4O3/c1-15-12-18(28-2)6-7-19(15)24-20(26)8-5-16-4-3-11-25(14-16)21(27)17-9-10-22-23-13-17/h6-7,9-10,12-13,16H,3-5,8,11,14H2,1-2H3,(H,24,26)
• InChIKey: CTGSEUQQFWJESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6480758
• LogD (pH = 7.4): 1.6480823
• Log P: 1.6480824
• 摩尔折射率: 109.8989 cm^3
• 极化性: 40.47205 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.35
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6