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

• ChemBase编号: 536034
• 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(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1sccc1C)C
• InChI: InChI=1S/C22H24FN3S/c1-15-9-11-27-21(15)14-26-10-3-4-18(13-26)22-20(12-24-16(2)25-22)17-5-7-19(23)8-6-17/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3
• InChIKey: VFSOFEUHNODUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(3-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): 1.7923102
• LogD (pH = 7.4): 3.20622
• Log P: 5.266246
• 摩尔折射率: 109.4068 cm^3
• 极化性: 42.671787 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: 4.6
• LOG S: -5.55
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4