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

• ChemBase编号: 408398
• 分子式: C28H27N3O3
• 平均质量: 453.53228
• 单一同位素质量: 453.20524174
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc(o1)Oc1ccccc1)c1cccc(c1)C
• InChI: InChI=1S/C28H27N3O3/c1-19-8-6-9-21(16-19)24-17-29-20(2)30-27(24)22-10-7-15-31(18-22)28(32)25-13-14-26(34-25)33-23-11-4-3-5-12-23/h3-6,8-9,11-14,16-17,22H,7,10,15,18H2,1-2H3
• InChIKey: GXMVFWKTQFOPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-[1-(5-phenoxy-2-furoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0109825
• LogD (pH = 7.4): 5.0111055
• Log P: 5.0111074
• 摩尔折射率: 130.5146 cm^3
• 极化性: 51.132504 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -7.1
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5