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

• ChemBase编号: 479652
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2nccnc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H26N4O2/c1-15-12-17(26-2)6-7-18(15)23-20(25)8-5-16-4-3-11-24(14-16)19-13-21-9-10-22-19/h6-7,9-10,12-13,16H,3-5,8,11,14H2,1-2H3,(H,23,25)
• InChIKey: RKQXTYTVCILSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-pyrazinyl)-3-piperidinyl]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): 2.8145761
• LogD (pH = 7.4): 2.8146875
• Log P: 2.814689
• 摩尔折射率: 103.749 cm^3
• 极化性: 38.752506 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.7
• LOG S: -5.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5