2-(2-methoxyphenyl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 646373
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c(OC)cccc2)ncc(CN2C(CCn3nccc3)CCCC2)cn1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H27N5O/c1-28-21-9-3-2-8-20(21)22-23-15-18(16-24-22)17-26-12-5-4-7-19(26)10-14-27-13-6-11-25-27/h2-3,6,8-9,11,13,15-16,19H,4-5,7,10,12,14,17H2,1H3
• InChIKey: BCEQIZMSUSIRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(2-methoxyphenyl)-5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-methoxyphenyl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1160895
• LogD (pH = 7.4): 1.8575243
• Log P: 3.200492
• 摩尔折射率: 132.8093 cm^3
• 极化性: 43.19638 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.32
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7