ethyl 4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 466213
• 分子式: C25H43N5O2
• 平均质量: 445.64122
• 单一同位素质量: 445.34167564
• SMILES: c1(c(c[nH]n1)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C25H43N5O2/c1-2-32-25(31)24-22(17-26-27-24)20-29(16-15-28-12-6-3-7-13-28)18-21-9-8-14-30(19-21)23-10-4-5-11-23/h17,21,23H,2-16,18-20H2,1H3,(H,26,27)
• InChIKey: UUXGYHVIAJVYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.845607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.15533
• LogD (pH = 7.4): -0.92129225
• Log P: 2.633338
• 摩尔折射率: 131.4346 cm^3
• 极化性: 50.793438 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.52
• LOG S: -2.31
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 9