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

• ChemBase编号: 727535
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2nccnc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-15-12-17(28-2)6-7-18(15)24-20(26)8-5-16-4-3-11-25(14-16)21(27)19-13-22-9-10-23-19/h6-7,9-10,12-13,16H,3-5,8,11,14H2,1-2H3,(H,24,26)
• InChIKey: XYCZSOAMTGHPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.79603
• LogD (pH = 7.4): 1.7960303
• Log P: 1.7960303
• 摩尔折射率: 107.5067 cm^3
• 极化性: 40.469418 Å^3
• 极化表面积: 84.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.13
• 极化表面积: 84.42 Å^2