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

• ChemBase编号: 497761
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(CC(=O)N)CC1)CCC
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)CC(=O)N)Cc1nccn1C
• InChI: InChI=1S/C16H27N5O2/c1-3-7-21(12-15-18-6-10-19(15)2)16(23)13-4-8-20(9-5-13)11-14(17)22/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,17,22)
• InChIKey: LXIKAVWVQWLFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.983514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.922582
• LogD (pH = 7.4): -0.88498616
• Log P: -0.6430937
• 摩尔折射率: 88.9561 cm^3
• 极化性: 34.234943 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.33
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7