2-ethyl-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 342276
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2cnc(nc2)CC)CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O2/c1-3-19-20-12-15(13-21-19)14-22-10-8-18(9-11-22)24-17-6-4-16(23-2)5-7-17/h4-7,12-13,18H,3,8-11,14H2,1-2H3
• InChIKey: CRQISEHQMDJIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(4-methoxyphenoxy)-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): 0.6358053
• LogD (pH = 7.4): 2.2505167
• Log P: 2.5715284
• 摩尔折射率: 94.9637 cm^3
• 极化性: 36.77642 Å^3
• 极化表面积: 47.48 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: 2.17
• LOG S: -2.43
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6