4-{2-[(5-methyl-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidin-2-yl)sulfanyl]ethyl}morpholine

• ChemBase编号: 633299
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)C
• InChI: InChI=1S/C26H36N4O3S/c1-19(2)33-23-8-6-21(7-9-23)25(31)30-10-4-5-22(18-30)24-20(3)17-27-26(28-24)34-16-13-29-11-14-32-15-12-29/h6-9,17,19,22H,4-5,10-16,18H2,1-3H3
• InChIKey: FTPDBRRYIGTDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-methyl-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidin-2-yl)sulfanyl]ethyl}morpholine
• IUPAC传统名: 4-[2-({4-[1-(4-isopropoxybenzoyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-[1-(4-isopropoxybenzoyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1444685
• LogD (pH = 7.4): 3.8575692
• Log P: 3.8813026
• 摩尔折射率: 138.5013 cm^3
• 极化性: 53.025043 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.11
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7