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

• ChemBase编号: 343161
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)NCCc2ccccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c20-17(25)14-23-12-10-21-18(23)16-7-4-11-24(13-16)19(26)22-9-8-15-5-2-1-3-6-15/h1-3,5-6,10,12,16H,4,7-9,11,13-14H2,(H2,20,25)(H,22,26)
• InChIKey: ATTBFDDDCXUVTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.083641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.01577616
• LogD (pH = 7.4): 0.62062407
• Log P: 0.6452498
• 摩尔折射率: 99.0415 cm^3
• 极化性: 37.982994 Å^3
• 极化表面积: 93.25 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: 0.87
• LOG S: -2.54
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6