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

• ChemBase编号: 502269
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(c[nH]n1)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C(=O)OCC
• Canonical SMILES: COCCN(Cc1c[nH]nc1C(=O)OCC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H36N4O4/c1-4-32-24(29)23-21(15-25-26-23)18-28(13-14-30-2)16-19-9-11-27(12-10-19)17-20-7-5-6-8-22(20)31-3/h5-8,15,19H,4,9-14,16-18H2,1-3H3,(H,25,26)
• InChIKey: YYFAJEMJOXGGMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.98994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2444334
• LogD (pH = 7.4): 1.0960764
• Log P: 2.536972
• 摩尔折射率: 127.0784 cm^3
• 极化性: 48.795177 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.47
• LOG S: -1.94
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 9