3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanamide

• ChemBase编号: 680910
• 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)N[C@H](c2ncccc2C)C)CC1
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O/c1-17-6-4-8-20(16-17)26-14-12-25(13-15-26)11-9-21(27)24-19(3)22-18(2)7-5-10-23-22/h4-8,10,16,19H,9,11-15H2,1-3H3,(H,24,27)/t19-/m0/s1
• InChIKey: USNUIDRSVIKRRP-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7026427
• LogD (pH = 7.4): 2.5059729
• Log P: 3.2440183
• 摩尔折射率: 110.5494 cm^3
• 极化性: 42.281586 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.63
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6