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

• ChemBase编号: 449766
• 分子式: C25H25FN4O4S
• 平均质量: 496.5538032
• 单一同位素质量: 496.15805452
• SMILES: C(=O)(N1CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1)c1c(nccc1)OC
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cccnc1OC)c1ccc(cc1)F
• InChI: InChI=1S/C25H25FN4O4S/c1-33-21(31)15-35-25-28-13-20(16-7-9-18(26)10-8-16)22(29-25)17-5-4-12-30(14-17)24(32)19-6-3-11-27-23(19)34-2/h3,6-11,13,17H,4-5,12,14-15H2,1-2H3
• InChIKey: GOUILCKMAYJCOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5332167
• LogD (pH = 7.4): 3.5332944
• Log P: 3.5332954
• 摩尔折射率: 131.5064 cm^3
• 极化性: 51.06865 Å^3
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -7.06
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 6