1-(cyclohexylmethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 405091
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(c[nH]1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-14-11-21-17(22-14)9-10-20-19(25)16-7-8-18(24)23(13-16)12-15-5-3-2-4-6-15/h11,15-16H,2-10,12-13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: SKNOBLBXKOEQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.320245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18950333
• LogD (pH = 7.4): 1.0064063
• Log P: 1.0458566
• 摩尔折射率: 96.4907 cm^3
• 极化性: 37.501038 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.75
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6