1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 607377
• 分子式: C23H31N3O2S2
• 平均质量: 445.64114
• 单一同位素质量: 445.18576925
• SMILES: N1(C(=O)CCCc2sccc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCC2CCCO2)ncc1C)CCCc1cccs1
• InChI: InChI=1S/C23H31N3O2S2/c1-17-14-24-23(30-16-19-7-4-12-28-19)25-22(17)18-6-3-11-26(15-18)21(27)10-2-8-20-9-5-13-29-20/h5,9,13-14,18-19H,2-4,6-8,10-12,15-16H2,1H3
• InChIKey: FSCHWAQUXUBWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-4-(thiophen-2-yl)butan-1-one
• 别名: 5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-{1-[4-(2-thienyl)butanoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.666189
• LogD (pH = 7.4): 4.6662197
• Log P: 4.6662197
• 摩尔折射率: 124.3291 cm^3
• 极化性: 47.855682 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -6.6
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8