N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 343205
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)(C1CNCCC1)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(C1CCCNC1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O/c20-17(16-6-3-9-18-12-16)19-11-13-7-8-14-4-1-2-5-15(14)10-13/h7-8,10,16,18H,1-6,9,11-12H2,(H,19,20)
• InChIKey: CRDWIVZCHOUNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.916382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5564373
• LogD (pH = 7.4): 0.46172172
• Log P: 2.6296005
• 摩尔折射率: 81.735 cm^3
• 极化性: 31.711796 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.48
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3