2-[methyl(pyridin-3-ylmethyl)amino]-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 500087
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C21H28N4O/c1-18-5-3-6-19(13-18)16-24-9-11-25(12-10-24)21(26)17-23(2)15-20-7-4-8-22-14-20/h3-8,13-14H,9-12,15-17H2,1-2H3
• InChIKey: IQTVIKAPRZUYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: N-methyl-2-[4-(3-methylbenzyl)piperazin-1-yl]-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73951465
• LogD (pH = 7.4): 1.6407479
• Log P: 1.900377
• 摩尔折射率: 105.8479 cm^3
• 极化性: 40.905067 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 3.01
• LOG S: -3.04
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6