ethyl 4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 414733
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H27N3O5/c1-4-29-21(26)19-16(11-22-23-19)13-24-9-5-6-15(12-24)20(25)14-7-8-17(27-2)18(10-14)28-3/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,22,23)
• InChIKey: FXIVLUMFRMGFMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3683773
• LogD (pH = 7.4): 2.3771324
• Log P: 2.4328763
• 摩尔折射率: 109.6614 cm^3
• 极化性: 41.813385 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.59
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 5