3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 437197
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H23N5O3/c1-26-15-6-4-14(5-7-15)21-18(25)23-9-2-3-13(11-23)17-20-8-10-22(17)12-16(19)24/h4-8,10,13H,2-3,9,11-12H2,1H3,(H2,19,24)(H,21,25)
• InChIKey: KWMGZJAYYWVKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(carbamoylmethyl)imidazol-2-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-(4-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.030302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13746086
• LogD (pH = 7.4): 0.46738684
• Log P: 0.49201262
• 摩尔折射率: 97.6955 cm^3
• 极化性: 36.83282 Å^3
• 极化表面积: 102.48 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.8
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5