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

• ChemBase编号: 858901
• 分子式: C23H26F3N3O2S
• 平均质量: 465.5316496
• 单一同位素质量: 465.16978275
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C23H26F3N3O2S/c1-15-12-27-22(32-14-19-8-4-10-31-19)28-20(15)17-6-3-9-29(13-17)21(30)16-5-2-7-18(11-16)23(24,25)26/h2,5,7,11-12,17,19H,3-4,6,8-10,13-14H2,1H3
• InChIKey: PGQZGDFXHUXWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-{1-[3-(trifluoromethyl)benzoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7618537
• LogD (pH = 7.4): 4.7618837
• Log P: 4.761884
• 摩尔折射率: 120.0055 cm^3
• 极化性: 44.51983 Å^3
• 极化表面积: 55.32 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: 3.79
• LOG S: -7.49
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5