4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-cyclohexylpiperidine-1-carboxamide

• ChemBase编号: 857749
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)NC2CCCCC2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c18-15(23)12-22-11-8-19-16(22)13-6-9-21(10-7-13)17(24)20-14-4-2-1-3-5-14/h8,11,13-14H,1-7,9-10,12H2,(H2,18,23)(H,20,24)
• InChIKey: RIWPLNKBZBALPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-cyclohexylpiperidine-1-carboxamide
• IUPAC传统名: 4-[1-(carbamoylmethyl)imidazol-2-yl]-N-cyclohexylpiperidine-1-carboxamide
• 别名: 4-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-cyclohexylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.948389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36811632
• LogD (pH = 7.4): 0.24935877
• Log P: 0.2754785
• 摩尔折射率: 90.8421 cm^3
• 极化性: 35.04795 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.22
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4