1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase编号: 861704
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(c(c(CN2CCC(c3n[nH]cc3C)CC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C18H24ClN3O2/c1-12-10-20-21-17(12)13-6-8-22(9-7-13)11-14-4-5-15(23-2)18(24-3)16(14)19/h4-5,10,13H,6-9,11H2,1-3H3,(H,20,21)
• InChIKey: PJOCWBHIXRMEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• 别名: 1-(2-chloro-3,4-dimethoxybenzyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4082282
• LogD (pH = 7.4): 3.0550334
• Log P: 3.4220223
• 摩尔折射率: 97.4482 cm^3
• 极化性: 37.193794 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.23
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5