1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 450608
• 分子式: C24H22FN3O2S
• 平均质量: 435.5137832
• 单一同位素质量: 435.14167618
• SMILES: N1(C(=O)CSc2ncccn2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C24H22FN3O2S/c25-21-14-18(9-10-20(21)17-6-2-1-3-7-17)23(30)19-8-4-13-28(15-19)22(29)16-31-24-26-11-5-12-27-24/h1-3,5-7,9-12,14,19H,4,8,13,15-16H2
• InChIKey: BDXHOYKGNMNEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: (2-fluoro-4-biphenylyl){1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.220894
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9369175
• LogD (pH = 7.4): 3.9369812
• Log P: 3.936982
• 摩尔折射率: 120.6726 cm^3
• 极化性: 47.073147 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.48
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6