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

• ChemBase编号: 863785
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(c(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)c[nH]n1)C(=O)OCC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c[nH]nc1C(=O)OCC)Cc1ccncc1
• InChI: InChI=1S/C22H33N5O3/c1-3-30-22(28)21-20(14-24-25-21)17-27(15-18-4-8-23-9-5-18)16-19-6-10-26(11-7-19)12-13-29-2/h4-5,8-9,14,19H,3,6-7,10-13,15-17H2,1-2H3,(H,24,25)
• InChIKey: IKJLHFFQQMNGNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2158613
• LogD (pH = 7.4): -0.19746323
• Log P: 1.3445535
• 摩尔折射率: 118.4583 cm^3
• 极化性: 45.379387 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.22
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 9