5-(4-fluorophenyl)-2-methyl-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 445973
• 分子式: C22H24FN3S
• 平均质量: 381.5094632
• 单一同位素质量: 381.167497
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2sc(cc2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C22H24FN3S/c1-15-5-10-20(27-15)14-26-11-3-4-18(13-26)22-21(12-24-16(2)25-22)17-6-8-19(23)9-7-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3
• InChIKey: QBWWMUQCYLVMKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0257938
• LogD (pH = 7.4): 3.5393322
• Log P: 5.4398427
• 摩尔折射率: 109.4219 cm^3
• 极化性: 42.67536 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.82
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4