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

• ChemBase编号: 347267
• 分子式: C24H28FN3O3S
• 平均质量: 457.5608232
• 单一同位素质量: 457.18354099
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)/C=C/C(C)C)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)/C=C/C(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O3S/c1-16(2)6-11-21(29)28-12-4-5-18(14-28)23-20(17-7-9-19(25)10-8-17)13-26-24(27-23)32-15-22(30)31-3/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/b11-6+
• InChIKey: FKFRYFORNWWKHP-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-{1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-{1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl [(5-(4-fluorophenyl)-4-{1-[(2E)-4-methyl-2-pentenoyl]-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): 4.3345065
• LogD (pH = 7.4): 4.3345227
• Log P: 4.3345227
• 摩尔折射率: 125.6869 cm^3
• 极化性: 49.00262 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -7.7
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6