ethyl 4-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 493806
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H33N5O3/c1-3-29-21(28)25-13-11-24(12-14-25)19-5-4-10-26(16-19)20(27)17-23(2)15-18-6-8-22-9-7-18/h6-9,19H,3-5,10-17H2,1-2H3
• InChIKey: SJBRTOCODWDTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9964868
• LogD (pH = 7.4): 0.17166796
• Log P: 0.34968504
• 摩尔折射率: 112.0678 cm^3
• 极化性: 43.607548 Å^3
• 极化表面积: 69.22 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -0.75
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5