2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 325592
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)C(CC)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C22H29N3O/c1-5-16(3)22(26)25-11-7-10-19(14-25)21-20(13-23-17(4)24-21)18-9-6-8-15(2)12-18/h6,8-9,12-13,16,19H,5,7,10-11,14H2,1-4H3
• InChIKey: UQUACJGWXYKDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 2-methyl-4-[1-(2-methylbutanoyl)-3-piperidinyl]-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.401158
• LogD (pH = 7.4): 4.401283
• Log P: 4.401284
• 摩尔折射率: 105.7615 cm^3
• 极化性: 41.952286 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -5.32
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3