ethyl 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 425374
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H31N3O5/c1-5-30-20(26)12-17-8-6-7-9-25(17)14-16-13-23-24-21(16)15-10-18(27-2)22(29-4)19(11-15)28-3/h10-11,13,17H,5-9,12,14H2,1-4H3,(H,23,24)
• InChIKey: FPORDZIAUBVJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 14.443694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.010187013
• LogD (pH = 7.4): 1.731457
• Log P: 2.9067197
• 摩尔折射率: 114.5558 cm^3
• 极化性: 45.615204 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.77
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5