2-(furan-2-yl)-5-{[3-(3-methylphenyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 789470
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(ncc(CN2CC(c3cc(ccc3)C)CCC2)cn1)c1occc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H23N3O/c1-16-5-2-6-18(11-16)19-7-3-9-24(15-19)14-17-12-22-21(23-13-17)20-8-4-10-25-20/h2,4-6,8,10-13,19H,3,7,9,14-15H2,1H3
• InChIKey: RHIJEFZXNNXKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[3-(3-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[3-(3-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[3-(3-methylphenyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0163912
• LogD (pH = 7.4): 2.7097592
• Log P: 4.2188067
• 摩尔折射率: 110.8168 cm^3
• 极化性: 38.845676 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.7
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4