3-(4-methyl-1H-pyrazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 626821
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(cn[nH]1)C)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C19H27N3O3/c1-13-10-20-21-17(13)14-6-5-9-22(11-14)12-15-7-8-16(23-2)19(25-4)18(15)24-3/h7-8,10,14H,5-6,9,11-12H2,1-4H3,(H,20,21)
• InChIKey: ONOFBWYTZFCIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(4-methyl-2H-pyrazol-3-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: 3-(4-methyl-1H-pyrazol-5-yl)-1-(2,3,4-trimethoxybenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.536636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3035043
• LogD (pH = 7.4): 1.4684062
• Log P: 2.4140275
• 摩尔折射率: 99.3602 cm^3
• 极化性: 37.81553 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.5
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3