methyl 4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperazin-1-yl)benzoate

• ChemBase编号: 384542
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H26N4O3/c1-23(15-17-7-9-22-10-8-17)16-20(26)25-13-11-24(12-14-25)19-5-3-18(4-6-19)21(27)28-2/h3-10H,11-16H2,1-2H3
• InChIKey: IQRRRTSUMZKOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperazin-1-yl)benzoate
• 别名: methyl 4-{4-[N-methyl-N-(4-pyridinylmethyl)glycyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18560031
• LogD (pH = 7.4): 1.4481289
• Log P: 1.5570798
• 摩尔折射率: 108.7179 cm^3
• 极化性: 41.320427 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.22
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7