5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-2-propylpyrimidine

• ChemBase编号: 461025
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(Cc2cnc(nc2)CCC)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O/c1-3-5-20-21-13-17(14-22-20)15-23-10-8-18(9-11-23)24-19-7-4-6-16(2)12-19/h4,6-7,12-14,18H,3,5,8-11,15H2,1-2H3
• InChIKey: ULXZQLYJKATNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-2-propylpyrimidine
• IUPAC传统名: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-2-propylpyrimidine
• 别名: 5-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7313086
• LogD (pH = 7.4): 3.3553972
• Log P: 3.6876588
• 摩尔折射率: 98.1427 cm^3
• 极化性: 37.880116 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6