N-[1-(4-methylphenyl)ethyl]-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 390153
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(NC(c1ccc(cc1)C)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H30N4O/c1-17-6-8-20(9-7-17)19(3)24-22(27)16-26-13-11-25(12-14-26)15-21-18(2)5-4-10-23-21/h4-10,19H,11-16H2,1-3H3,(H,24,27)
• InChIKey: BDGKJLCFQSCGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.284405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3791571
• LogD (pH = 7.4): 2.596117
• Log P: 2.6881692
• 摩尔折射率: 109.889 cm^3
• 极化性: 42.672142 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.44
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6