4-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase编号: 412941
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2cocc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cocc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-5-3-6-17(11-15)20-12-23-16(2)24-21(20)18-7-4-9-25(13-18)22(26)19-8-10-27-14-19/h3,5-6,8,10-12,14,18H,4,7,9,13H2,1-2H3
• InChIKey: UCZQJRHAHURCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-[1-(3-furoyl)-3-piperidinyl]-2-methyl-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): 3.7048857
• LogD (pH = 7.4): 3.7050102
• Log P: 3.7050118
• 摩尔折射率: 105.143 cm^3
• 极化性: 40.79387 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -5.25
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3