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

• ChemBase编号: 570360
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H25N3OS/c24-20(21-19-7-3-5-16-4-1-2-6-18(16)19)23-10-8-17(9-11-23)22-12-14-25-15-13-22/h1-7,17H,8-15H2,(H,21,24)
• InChIKey: QBHIKLWIIHGMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23395592
• LogD (pH = 7.4): 1.502455
• Log P: 2.7022045
• 摩尔折射率: 106.6525 cm^3
• 极化性: 41.74546 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2