N-[3-(difluoromethoxy)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 678730
• 分子式: C17H23F2N3O2S
• 平均质量: 371.4452264
• 单一同位素质量: 371.14790443
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)NC(=O)N1CCC(CC1)N1CCSCC1)F
• InChI: InChI=1S/C17H23F2N3O2S/c18-16(19)24-15-3-1-2-13(12-15)20-17(23)22-6-4-14(5-7-22)21-8-10-25-11-9-21/h1-3,12,14,16H,4-11H2,(H,20,23)
• InChIKey: CXRPZQZKOZSOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(difluoromethoxy)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(difluoromethoxy)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-[3-(difluoromethoxy)phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.974338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45434588
• LogD (pH = 7.4): 1.2820657
• Log P: 2.4818146
• 摩尔折射率: 96.6744 cm^3
• 极化性: 36.21025 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4