2-(2-methoxyphenyl)-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 382189
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c2c(OC)cccc2)ncc(CN2CCC(CC2)OCc2cnccc2)cn1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-28-22-7-3-2-6-21(22)23-25-14-19(15-26-23)16-27-11-8-20(9-12-27)29-17-18-5-4-10-24-13-18/h2-7,10,13-15,20H,8-9,11-12,16-17H2,1H3
• InChIKey: FENNFQMEBQHRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methoxyphenyl)-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-methoxyphenyl)-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0708989
• LogD (pH = 7.4): 1.7664322
• Log P: 2.5402627
• 摩尔折射率: 124.0705 cm^3
• 极化性: 44.41464 Å^3
• 极化表面积: 60.37 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.72
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7