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

• ChemBase编号: 846655
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(nccc1CN1CCC(CC1)OCc1ncccc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H24N4O/c1-2-18-20-10-6-15(21-18)13-22-11-7-17(8-12-22)23-14-16-5-3-4-9-19-16/h3-6,9-10,17H,2,7-8,11-14H2,1H3
• InChIKey: QJPUBANLMDBXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[4-(pyridin-2-ylmethoxy)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): 0.25410914
• LogD (pH = 7.4): 1.6860672
• Log P: 1.8601981
• 摩尔折射率: 90.4031 cm^3
• 极化性: 35.215187 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: 0.75
• LOG S: 0.19
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6