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

• ChemBase编号: 334998
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C21H27N3O4/c1-4-28-21(26)19-16(11-22-23-19)13-24-9-5-6-15(12-24)20(25)18-8-7-17(27-3)10-14(18)2/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,22,23)
• InChIKey: MIJKGAMPNGSFDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9659972
• LogD (pH = 7.4): 3.0379612
• Log P: 3.103969
• 摩尔折射率: 108.2394 cm^3
• 极化性: 41.039574 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.11
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5