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

• ChemBase编号: 484814
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(ncc(CN2CCC(CC2)OCc2cnccc2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-2-6-20(7-3-1)22-24-14-19(15-25-22)16-26-11-8-21(9-12-26)27-17-18-5-4-10-23-13-18/h4-5,10,13-15,20-21H,1-3,6-9,11-12,16-17H2
• InChIKey: NATHCRCSVRKEDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5943099
• LogD (pH = 7.4): 2.368444
• Log P: 2.868922
• 摩尔折射率: 108.0228 cm^3
• 极化性: 41.85448 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.28
• LOG S: -1.51
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6