4-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 777148
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccc(o1)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H26N2O2S/c1-16-2-7-20(25-16)17-3-5-18(6-4-17)21(24)23-10-8-19(9-11-23)22-12-14-26-15-13-22/h2-7,19H,8-15H2,1H3
• InChIKey: DSAWRRCPKJPOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[4-(5-methyl-2-furyl)benzoyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3723794
• LogD (pH = 7.4): 1.3633366
• Log P: 2.5662365
• 摩尔折射率: 108.4178 cm^3
• 极化性: 42.456627 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3