N-(4-fluorophenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 528384
• 分子式: C16H22FN3OS
• 平均质量: 323.4287832
• 单一同位素质量: 323.14676156
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1ccc(F)cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3OS/c17-13-1-3-14(4-2-13)18-16(21)20-7-5-15(6-8-20)19-9-11-22-12-10-19/h1-4,15H,5-12H2,(H,18,21)
• InChIKey: XWIOKRGNONTFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-fluorophenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• 极化性: 33.87475 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.7169485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0807312
• LogD (pH = 7.4): 0.6556813
• Log P: 1.8554296
• 摩尔折射率: 90.4187 cm^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.26