methyl 2-{[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate

• ChemBase编号: 335397
• 分子式: C26H26FN3O3S
• 平均质量: 479.5663432
• 单一同位素质量: 479.16789093
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cccc(c1)C)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O3S/c1-17-5-3-6-19(13-17)25(32)30-12-4-7-20(15-30)24-22(18-8-10-21(27)11-9-18)14-28-26(29-24)34-16-23(31)33-2/h3,5-6,8-11,13-14,20H,4,7,12,15-16H2,1-2H3
• InChIKey: PRHJFMISRXIUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl ({5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)-3-piperidinyl]-2-pyrimidinyl}thio)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8275876
• LogD (pH = 7.4): 4.827603
• Log P: 4.827603
• 摩尔折射率: 131.9278 cm^3
• 极化性: 51.1755 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -7.77
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6