1-(carbamoylmethyl)-N-(cyclohex-1-en-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 592230
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: C1(C(=O)NCC2=CCCCC2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C15H25N3O2/c16-14(19)11-18-8-4-7-13(10-18)15(20)17-9-12-5-2-1-3-6-12/h5,13H,1-4,6-11H2,(H2,16,19)(H,17,20)
• InChIKey: PIXRHKXVUPACET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(cyclohex-1-en-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(cyclohex-1-en-1-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(cyclohex-1-en-1-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.58834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8349595
• LogD (pH = 7.4): -0.1461777
• Log P: 0.29361925
• 摩尔折射率: 79.3597 cm^3
• 极化性: 30.605648 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5