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

• ChemBase编号: 754763
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H28N4O4/c1-4-28-20(25)19-14(11-21-23-19)12-24-9-5-6-16(13-24)22-15-7-8-17(26-2)18(10-15)27-3/h7-8,10-11,16,22H,4-6,9,12-13H2,1-3H3,(H,21,23)
• InChIKey: GLTJUMAXILRZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59240603
• LogD (pH = 7.4): 2.0150213
• Log P: 2.1896827
• 摩尔折射率: 109.1104 cm^3
• 极化性: 41.04887 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.58
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5