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

• ChemBase编号: 732355
• 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)NCCCc2ncccc2)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCCc1ccccn1
• InChI: InChI=1S/C22H30N4O/c1-19-6-4-9-21(18-19)26-16-14-25(15-17-26)13-10-22(27)24-12-5-8-20-7-2-3-11-23-20/h2-4,6-7,9,11,18H,5,8,10,12-17H2,1H3,(H,24,27)
• InChIKey: XGJJDYJZIJPXKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.748734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04403428
• LogD (pH = 7.4): 1.8642973
• Log P: 2.6875067
• 摩尔折射率: 110.4687 cm^3
• 极化性: 42.36148 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.65
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8