4-{1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 415727
• 分子式: C29H27FN4OS
• 平均质量: 498.6142832
• 单一同位素质量: 498.18896072
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCCC(C1)c1nc(SCc2ccccn2)ncc1C
• InChI: InChI=1S/C29H27FN4OS/c1-20-17-32-29(36-19-26-12-2-3-13-31-26)33-27(20)24-10-6-14-34(18-24)28(35)23-9-4-7-21(15-23)22-8-5-11-25(30)16-22/h2-5,7-9,11-13,15-17,24H,6,10,14,18-19H2,1H3
• InChIKey: KWJASAPAGOFUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-{1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[(3'-fluoro-3-biphenylyl)carbonyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.768195
• LogD (pH = 7.4): 5.79169
• Log P: 5.7919984
• 摩尔折射率: 143.0076 cm^3
• 极化性: 55.419506 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -9.02
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6