3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(pyridin-3-yl)propan-2-yl]propanamide

• ChemBase编号: 314398
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC(Cc2cnccc2)C)CC1
• Canonical SMILES: O=C(NC(Cc1cccnc1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O/c1-18-5-3-7-21(15-18)26-13-11-25(12-14-26)10-8-22(27)24-19(2)16-20-6-4-9-23-17-20/h3-7,9,15,17,19H,8,10-14,16H2,1-2H3,(H,24,27)
• InChIKey: IICVIEAXXMLTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[1-methyl-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.6207075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16073255
• LogD (pH = 7.4): 2.0203843
• Log P: 2.785597
• 摩尔折射率: 110.7103 cm^3
• 极化性: 42.3608 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7